[ CAS No. 55052-28-3 ] {[proInfo.proName]}

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Quality Control of [ 55052-28-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 55052-28-3 ]

SDS Specification

Alternatived Products of [ 55052-28-3 ]

Product Details of [ 55052-28-3 ]

CAS No. :	55052-28-3	MDL No. :	MFCD08272232
Formula :	C₇H₅ClN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNTZVGMWXCFCTA-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	11389493
Synonyms :

Calculated chemistry of [ 55052-28-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.1
TPSA :	28.68 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.323 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.04 mg/ml ; 0.00681 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0472 mg/ml ; 0.000309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Safety of [ 55052-28-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 55052-28-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 55052-28-3 ]
Downstream synthetic route of [ 55052-28-3 ]

[ 55052-28-3 ] Synthesis Path-Upstream 1~1

1
[ 75-16-1 ]
[ 55052-28-3 ]
[ 824-24-8 ]

Reference： [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 23, p. 10415 - 10439

[ 55052-28-3 ] Synthesis Path-Downstream 1~9

1
[ 55052-28-3 ]
[ 74-88-4 ]
[ 74420-05-6 ]

Yield	Reaction Conditions	Operation in experiment
96.33%		To a stirred solution of 4-chloro-lH-pyrrolo[2,3-b]pyridine (1.0 g, 6.554 mmol, 1.0 eq) in DMF (20 mL) was added NaH (60%) (0.53 g, 13.188 mmol, 2.0 eq) at 0C. The resulting mixture was allowed to stirred at the same temperature for 5 min followed by ad dition of CH3I (0.45 mL, 7.209 mmol, 1.1 eq). The resulting mixture was stirred at rt for 15 min. The progress of reaction was monitored by LCMS. The reaction mixture was poured into ice cold water (50 mL), extracted with EtOAc (2 x 50 mL), the combined organic layers were washed with water (50 mL), with brine (50 mL), dried over Na2S04, concentrated to afford the desired compound (1.05 g, 96.33%) as brown liquid. LCMS: (M+l)+l67.0
		General Procedure for Preparation of XYInt01; To a solution of azaindole derivative X in hexamethylphosphoramide (HMPA) at 0 C., natrium hydrogen (NaH; 1.2 eq) was added and stirred further. After 1 hour, an alkyl halides Y such as methyl iodide, ethyl iodide, n-propyl bromide, iso-propyl bromide, n-butyl bromide, isobutyl bromide (1.5 eq, 1 h) or O-t-butyldimethylsilyl-2-chloroethanol (10 eq, 24 h) or O-t-butyldimethylsilyl-2-chloropropanol (1.5 eq) was added and stirred. After completion of the reaction (monitored by thin layer chromatography (TLC)), the reaction was quenched by ice cold water and extracted with ethyl acetate (EtOAc; 3×). The organic layer was dried over anhydrous Na2SO4 and concentrated under reduced pressure to leave a residue of crude product. The crude product was purified by column chromatography to afford XYInt01 (75-85% yield).; Example 264; 4-chloro-N-(cycloheptylmethyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide; Synthesised according to the procedure disclosed in Example 2 where X is 4-chloro-7-azaindole, Y is methyl iodide, and Z is cycloheptylmethyl amine. Formula: C17H22ClN3O; Molecular Weight: 319.8; Mass/charge ratio: 319.1 (100.0%), 321.1 (32.4%), 320.1 (19.5%), 322.1 (6.3%), 321.2 (1.6%); Elemental analysis: C, 63.84; H, 6.93; Cl, 11.08; N, 13.14; O, 5.00.

Reference： [1]Patent: WO2020/12357,2020,A1 .Location in patent: Paragraph 000263
[2]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1934 - 1937
[3]Journal of Organic Chemistry,1980,vol. 45,p. 4045 - 4048
[4]Patent: US2009/312366,2009,A1 .Location in patent: Page/Page column 12; 77

2
[ 55052-28-3 ]
[ 74420-02-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1989,vol. 26,p. 317 - 325
[2]Organic Letters,2003,vol. 5,p. 5023 - 5025

3
K₂CO₃ (aq) [ No CAS ]
[ 75-36-5 ]
[ 55052-28-3 ]
[ 319474-34-5 ]

Yield	Reaction Conditions	Operation in experiment
48%	With sodium hydroxide; sodium iodide; In tetrahydrofuran; acetonitrile;	Part 2 4-Iodo-1H-pyrrolo[2,3-b]pyridine: To a solution of 4-Chloro-1H-pyrrolo[2,3-b]pyridine (12.9 g, 84.3 mmol) and NaI (40 g, 168 mmol) in acetonitrile (150 mL) was slowly added acetyl chloride (12.6 mL, 176 mmol). The mixture was allowed to stir at 80 C. for 4 days, and then the excess acetonitrile was removed in vacuo. 300 mL of 10% K2CO3 (aq) was added to the residue and the mixture extracted with CH2Cl2 (3*100 mL). The combined organic extracts were washed with 10% sodium bisulfite (aq) and brine, dried over anhydrous sodium sulfate and concentrated in vacuo to give crude product (22.2 g). To a solution of this crude product in THF (150 mL) was added 1M NaOH (100 mL). The mixture was stirred at room temperature for 2 hr prior to evaporation of the solvent in vacuo, dilution with water and extraction with CH2Cl2. The extracts were washed with brine, dried over anhydrous sodium sulfate and concentrated in vacuo. The resulting brown solid was purified by chromatography over silica gel and recrystallized from acetonitrile to give pure 4-Iodo-1H-pyrrolo[2,3-b]pyridine (9.75 g, 48%). MS (ES+): 245 [MH+].

Reference： [1]Patent: US2005/154014,2005,A1

4
[ 55052-28-3 ]
[ 1000340-39-5 ]

Yield	Reaction Conditions	Operation in experiment
96%	With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20℃;	General procedure: 1H-4-chloro-pyrrolo[2,3-b]pyridine (0.763g, 5.0mmol, 1 eq.) was dissolved in DMF (7.5mL, 1.5mL/mmol SM) and NCS (0.701g, 5.25mmol, 1.05 eq.) was added. The resulting mixture was stirred at ambient temperature overnight, protected from light. Then, ice-cold water (25mL, 5mL/mmol SM) was added and the resulting precipitate filtered. The solids were washed four additional times with ice-cold water (4×10mL, 2mL/mmol SM). The solid was collected and dried under high vacuum to give 60 (0.861g, 4.6mmol) as an off-white solid in 92% yield. Melting point: 236C (decomposed). 1H NMR (300MHz, DMSO-d6) delta: 7.21 (d, J=4.2Hz, 1H, H-5), 7.77 (s, 1H, H-2), 8.20 (d, J=4.2Hz, 1H, H-6), 12.35 (br. s, 1H, NH). 13C NMR (75MHz, DMSO-d6) delta: 101.1 (C-3), 113.7 (C-3a), 117.1 (C-5), 125.1 (C-2), 133.8 (C-4), 144.4 (C-6), 147.6 (7a). HRMS (ESI): calculated for C7H5Cl2N2 ([M+H]+): 186.9824, found: 186.9824.
96%	With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20℃;	1H-4-chloro-pyrrolo[2,3-b]pyridine (0.765 g, 5 mmol, 1 eq.) was dissolved in DMF (7.5 mL, 1 .5 mL / mmol SM). NBS (0.935 g, 5.25 mmol) was added and the resulting solution was stirred at ambient temperature overnight, protected from light. Then, the solution was poured into ice-cold water (25 mL, 5 mL / mmol SM) and cooled into an ice bath. After ~10min the remaining suspension was filtered and the solid washed four times with 10 mL ice-cold water. Then the solid was collected and dried under high vacuum to give FH5295 as a yellow solid (1 .12 g, 4.8 mmol) in 96 % yield. 1H NMR (300 MHz, DMSO-d6) delta: 7.23 (d, J = 5.1 Hz, 1 H, H-5), 7.81 (d, J = 2.7 Hz, 1 H, H-2), 8.21 (d, J = 5.1 Hz, 1 H, H-6), 12.44 (br s, 1 H, N-H). 13C NMR (75 MHz, DMSO-d6) delta: 85.03 (C-3), 1 14.58 (C-3a), 1 17.13 (C-5), 127.71 (C-2), 134.17 (C-4), 144.18 (C-6), 147.98 (C-7a). HRMS (ESI): calculated for C7H5BrCIN2 ([M+H]+): 230.9319, found: 230.9332. Melting point: 210 C (decomposed).
90.9%	With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20℃; for 6h;	A 50ml of flask was charged with 1.52 g of 4-chloro-lH-pyrrolo[2,3-b]pyridine (prepared according to Tetrahedron Letters (2007), 48(9), 1527-1529), 2.7 gNBS and 29ml DMF. The mixture was stirred at rt for 6h. The solvent was evaporated off and purified by chromatography to give the 2.11 g of product, yield: 90.9%.

58%

With N-Bromosuccinimide; In acetone; at 25℃; for 1h;

Step 1 : A solution of C11 (9 g, 59.016 mM) in acetone (60 mL) was slowly added to a solution of N-N-bromosuccinimide (NBS) (10.44 g, 59.01 mM) in acetone (100 mL) at 25C, and the reaction mixture was stirred for 1 hr. at 250C. The solids were collected by filtration, washed with chilled acetone (5OmL), and dried under reduced pressure to provide 3-bromo-4- chloro-1 H-pyrrolo[2,3-b]pyridine (C38) as pale yellow solid. Yield: 7.5g, 58%. 1HNMR(CDCI3) delta: 11.6-11.7 (b, 1 H), 8.1-8.2 (d, 1 H), 7.2-7.4 (s, 1 H), 7.0-7.01 (d, 1 H). Mass:(M+1) 231 calculated for mol. form. C7H4BrCIN2.

Reference： [1]European Journal of Medicinal Chemistry,2018,vol. 157,p. 248 - 267
[2]Patent: WO2019/76633,2019,A1 .Location in patent: Page/Page column 36; 68; 106
[3]Journal of Medicinal Chemistry,2019,vol. 62,p. 8847 - 8865
[4]Patent: WO2008/5457,2008,A2 .Location in patent: Page/Page column 180
[5]Patent: WO2008/12635,2008,A2 .Location in patent: Page/Page column 90

5
[ 55052-28-3 ]
[ 319474-34-5 ]

Yield	Reaction Conditions	Operation in experiment
48%		Part 2: [0195] 4-Iodo-1H-pyrrolo[2,3-b]pyridine: To a solution of 4-Chloro-1H-pyrrolo[2,3-b]pyridine (12.9 g, 84.3 mmol) and NaI (40 g, 168 mmol) in acetonitrile (150 mL) was slowly added acetyl chloride (12.6 mL, 176 mmol). The mixture was allowed to stir at 80 C. for 4 days, and then the excess acetonitrile was removed in vacuo. 300 mL of 10% K2CO3 (aq) was added to the residue and the mixture extracted with CH2Cl2 (3x100 mL). The combined organic extracts were washed with 10% sodium bisulfite (aq) and brine, dried over anhydrous sodium sulfate and concentrated in vacuo to give crude product (22.2 g). To a solution of this crude product in THF (150 mL) was added 1M NaOH (100 mL). The mixture was stirred at room temperature for 2 hr prior to evaporation of the solvent in vacuo, dilution with water and extraction with CH2Cl2. The extracts were washed with brine, dried over anhydrous sodium sulfate and concentrated in vacuo. The resulting brown solid was purified by chromatography over silica gel and recrystallized from acetonitrile to give pure 4-Iodo-1H-pyrrolo[2,3-b]pyridine (9.75 g, 48%). MS (ES+): 245 [MH+].
39%		Intermediate 1.1: 4-iodo-1H-pyrrolo[2,3-b]pyridine Acetyl chloride (2.34 mL, 2.57 g, 32.8 mmol) was added dropwise to a solution of 4-chloro-1H-pyrrolo[2,3-b]pyridine (2.00 g, 13.1 mmol) and sodium iodide (13.8 g, 91.8 mmol) in acetonitrile (25 mL). The resulting suspension was heated at 80 C. for 7 days. After cooling to room temperature, the reaction mixture was concentrated under vacuo, and a saturated aqueous solution of potassium carbonate (50 mL) was added to the residue. The mixture was then extracted with dichloromethane (350 mL), the combined organic phase was washed with a saturated solution of sodium bisulfite (250 mL) and brine (50 mL), dried over sodium sulfate and concentrated under vacuo. The residue was dissolved in THF (25 mL) and added to an aqueous solution 1N of sodium hydroxide (15 mL). The resulting solution was stirred at 25 C. for 3 h. The reaction mixture was then concentrated under vacuo, and water (100 mL) was added to the residue. The mixture was extracted with dichloromethane (3*50 mL), the combined organic phase was washed with brine (50 mL), dried over sodium sulfate and concentrated under vacuo. The residue was purified by chromatography on a SP1 Biotage system, using hexanes and ethyl acetate as eluents to afford the title compound (1.26 g, 39%) as a yellow solid (HPLC: 66%, RT: 5.77 min) 1H NMR (CDCl3) delta=11.77 (br s, 1H), 7.94 (d, J=5.1 Hz, 1H), 7.51 (d, J=5.1 Hz, 1H), 7.44 (d, J=3.7 Hz, 1H), 6.41 (d, J=3.3 Hz, 1H); MS (m/z) 245 [M+H]+ (127I).
39%	With acetyl chloride; sodium iodide; In acetonitrile; at 80℃; for 168h;	Step 1 : To a solution of 4-chloro-1 H-pyrrolo[2,3-b]pyridine (2.00 g, 13.1 mmol) and sodium iodide (13.8 g, 91.8 mmol) in acetonitrile (25 mL) was added dropwise acetyl chloride (2.34 mL, 2.57 g, 32.8 mmol) and the resulting suspension was heated at 80 C for 7 days. After cooling the reaction mixture was concentrated under vacuo and a saturated aqueous solution of potassium carbonate (50 mL) was added to the residue. The mixture was extracted with dichloromethane (3 x 50 mL), the combined organic phase washed with a saturated solution of sodium bisulfite (2 x 50 mL) and brine (50 mL), dried over anhydrous sodium sulfate, filtered and concentrated under vacuo. To a solution of the residue in THF (25 mL) was added an aqueous solution 1 N of sodium hydroxide (15 mL) and the resulting solution was stirred at room temperature for 3 h. The reaction mixture was then concentrated under vacuo and water (100 mL) was added to the residue. The mixture was extracted with dichloromethane (3 x 50 mL), the combined organic phase was washed with brine (50 mL), dried over anhydrous sodium sulfate, filtered and concentrated under vacuo. The residue was purified on silica gel column using column using hexane / ethyl acetate as eluent to give 4-iodo- H-pyrrolo[2,3- b]pyridine (1.26 g, 39%) as a yellow solid; LCMS (ESI) 245 (M+H); HPLC 66%, RT: 5.77 min; H NMR (400 MHz, CHLOROFORM-d) delta ppm: 1 1.77 (br s, 1 H), 7.94 (d, J=5.1 Hz, 1 H), 7.51 (d, J=5.1 Hz, H), 7.44 (d, J=3.7 Hz, 1 H), 6.41 (d, J=3.3 Hz, 1 H).

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 10415 - 10439
[2]Tetrahedron Letters,2007,vol. 48,p. 1527 - 1529
[3]Patent: US2004/186124,2004,A1 .Location in patent: Page/Page column 14
[4]Patent: US2011/282056,2011,A1 .Location in patent: Page/Page column 16
[5]Patent: WO2014/121883,2014,A1 .Location in patent: Page/Page column 54
[6]Patent: EP2487180,2012,A1

6
[ 55052-28-3 ]
[ 640735-23-5 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1527 - 1529
[2]Organic Letters,2003,vol. 5,p. 5023 - 5025

7
[ 489446-42-6 ]
[ 55052-28-3 ]
[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-benzyl]-carbamic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		[249] A mixture of 4-chloro-7-azaindole (1.516g, 10 mmole) in 1,4-dioxane (48mL) and water ?(12mL) in a 25OmL, two-necked round bottomed flask was charged with K2CO3 (0.82Og, 5.9mmole), [4- (N-BOC-aminornethyl)phenylboronic acid (2.88g, 11.5mmole), Pd(dppf)2Cl2-CH2Cl2 catalyst (371mg, 0.45mmole). Nitrogen was bubbled into the reaction mixture for 15min at rt and then heated at 1000C overnight under nitrogen atmosphere. The reaction mixture was cooled to rt and added triethylamine (3mL) and evaporated to dryness and purified by column chromatography. The crude was taken in methylene chloride and loaded onto the column. The column was eluted with 20-40% ethyl acetate in methylene chloride, the desired fractions from column were collected and the resulting solid was triturated with hot isopropyl ether, cooled to rt and filtered to give the title compound as a pale yellow solid. 1H NMR (CDCl3): delta 1.49 (s, 9H), 4.41 (d, 2H, J = 6.3 Hz), 4.98 (brs, IH), 6.79 (m, IH), 7.17 (d, IH, J = 4.8 Hz), 7.39 (t, IH, J = 3.0 Hz), 7.44 (d, 2H, J = 8.4 Hz), 7.73 (d, 2H, J = 8.4 Hz), 8.37 (d, IH5 J = 5.1 Hz), 10.01 (brs, IH); MS (ES+): m/z 324.09 [MH+].

Reference： [1]Patent: WO2007/84667,2007,A2 .Location in patent: Page/Page column 63

8
[ 75-36-5 ]
[ 55052-28-3 ]
[ 319474-34-5 ]
[ 443729-67-7 ]

Yield	Reaction Conditions	Operation in experiment
80%		A solution of meta-chlorobenzoic acid (14 g, 54 mmol) in ethyl acetate (30 mL) was dropwise added to a solution of 1H-pyrrolo[2,3-b]pyridine (5.3 g, 45 mmol) in ethyl acetate (45 mL) over 1 hr with stirring at 0C. After completion of the dropping, the mixture was stirred at room temperature for 3 hr, followed by leaving to stand at 0C. The resulting crystals were collected by filtration, washed with ethyl acetate, and then dried under reduced pressure. The crystals were dissolved in water (30 mL), and then 30% K2CO3 was added until the pH of the solution reached 10. The solution was left to stand at room temperature for 1 hr and then at 0C for 1 hr. The resulting precipitate was collected by filtration and was washed with ether to yield 3.5 g (58%) of N-oxide. The N-oxide (3.0 g, 22 mmol) was dissolved in DMF (16 mL). The resulting solution was heated at 50C, and a solution of methanesulfonyl chloride (4.7 mL, 60 mmol) in DMF (6.4 mL) was dropwise added to the solution at 70C. This reaction solution was stirred at 75C for 2 hr. The reaction solution was added to ice and was neutralized with 10 N NaOH at 0C, followed by stirring at room temperature for 1 hr. The resulting precipitate was collected by filtration, washed with water, and dried at 60C under reduced pressure to yield 2.7 g (80%) of the target 4-chloro-1H-pyrrolo[2,3-b]pyridine. 4-Chloro-1H-pyrrolo[2,3-b]pyridine (2.7 g, 18 mmol) and NaI (13 g, 88 mmol) were dissolved in acetonitrile (28 mL), and CH3COCl (3.5 mL, 50 mmol) was added thereto with stirring at room temperature. The reaction solution was heated at 85C for 12 hr and then cooled to room temperature, and 10% Na2CO3 (28 mL) and 10% NaHSO3 (28 mL) were added thereto, followed by stirring at room temperature for 15 min. Ethyl acetate was added thereto for separation, and the organic layer was washed with saturated brine. The organic layer was dried over anhydrous sodium sulfate, concentrated, and purified with a silica gel column to yield 4-iodo-1-N-acetyl-pyrrolo[2,3-b]pyridine (2.0 g) and 4-iodo-1H-pyrrolo[2,3-b]pyridine (2.3 g). 4-Iodo-1-N-acetyl-pyrrolo[2,3-b]pyridine (2.0 g, 7.0 mmol) was dissolved in ethanol (70 mL) and refluxed in methanol containing 28% sodium methoxide (1.4 mL, 7.0 mmol) for 1 hr. The reaction solution was concentrated and separated between ethyl acetate and an aqueous saturated ammonium chloride solution. The organic layer was washed with an aqueous saturated ammonium chloride solution, dried over anhydrous sodium sulfate, concentrated, and then combined with 4-iodo-1H-pyrrolo[2,3-b]pyridine (2.3 g) obtained above. The mixture was recrystallized from ethanol to yield 4-iodo-1H-pyrrolo[2,3-b]pyridine (4.0 g, 92%). 4-Iodo-1H-pyrrolo[2,3-b]pyridine: 1H NMR (500 MHz, DMSO-d6) delta 12.01 (s, 1H), 7.89 (d, 1H, J = 5.0 Hz), 7.59 (t, 1H, J = 3.1 Hz), 7.51 (d, 1H, J = 5.0 Hz), 6.27 (d, 1H, J = 3.4 Hz).

Reference： [1]Patent: EP2487180,2012,A1 .Location in patent: Page/Page column 20

9
[ 55052-28-3 ]
[ 171879-99-5 ]

Reference： [1]Patent: CN110041253,2019,A

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P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 55052-28-3 ] {[proInfo.proName]}

Quality Control of [ 55052-28-3 ]

Related Doc. of [ 55052-28-3 ]

Product Details of [ 55052-28-3 ]

Calculated chemistry of [ 55052-28-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 55052-28-3 ]

Application In Synthesis of [ 55052-28-3 ]

[ 55052-28-3 ] Synthesis Path-Upstream 1~1

[ 55052-28-3 ] Synthesis Path-Downstream 1~9

Technical Information

Related Functional Groups of [ 55052-28-3 ]

Chlorides

Related Parent Nucleus of [ 55052-28-3 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 55052-28-3 ]

Related Parent Nucleus of
[ 55052-28-3 ]