[ CAS No. 2402-79-1 ] {[proInfo.proName]}

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2D 3D

Structure of 2402-79-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2402-79-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2402-79-1 ]

SDS Specification

Alternatived Products of [ 2402-79-1 ]

Product Details of [ 2402-79-1 ]

CAS No. :	2402-79-1	MDL No. :	MFCD00092428
Formula :	C₅HCl₄N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FATBKZJZAHWCSL-UHFFFAOYSA-N
M.W :	216.88	Pubchem ID :	16990
Synonyms :

Calculated chemistry of [ 2402-79-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.28
TPSA :	12.89 ?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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0413 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.117 mg/ml ; 0.000541 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00692 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Safety of [ 2402-79-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H315-H319-H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 2402-79-1 ]

* 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 [ 2402-79-1 ]
Downstream synthetic route of [ 2402-79-1 ]

[ 2402-79-1 ] Synthesis Path-Upstream 1~1

1
[ 2402-79-1 ]
[ 40360-44-9 ]

Reference： [1] Patent: US2017/369412, 2017, A1,

[ 2402-79-1 ] Synthesis Path-Downstream 1~3

1
[ 2402-79-1 ]
[ 2456-81-7 ]
1,1'-bis[4-pyrrolidino-(3,5-dichloro-pyridine-2,6-diyl)pyridinium]dichloride [ No CAS ]

Reference： [1]Tetrahedron,2006,vol. 62,p. 1667 - 1674

2
[ 2402-79-1 ]
[ 22237-13-4 ]
3,5-dichloro-2,6-bis(4-ethoxyphenyl)pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With potassium fluoride; tetrakis(triphenylphosphine) palladium(0); In toluene; at 100℃; for 22h;Inert atmosphere; Sealed tube;	4.4.5 3,5-Dichloro-2,6-bis(4-ethoxyphenyl)pyridine (4e) Starting with 2,3,5,6-tetrachloropyridine 1 (108 mg, 0.5 mmol), Pd(PPh3)4 (29 mg, 5.0 mol %), 4-ethoxyphenyl-boronic acid (207 mg, 1.25 mmol), KF (174 mg, 3.0 mmol) and toluene (8.0 mL), 4e was isolated as a colorless solid (142 mg, 73%); mp=97-99 C. 1H NMR (300 MHz, CDCl3): δ=1.42 (t, 3JH-H=7.4 Hz, 6H, CH3), 4.07 (q, 3JH-H=7.5 Hz, 4H, CH2), 6.92-6.97 (m, 4H, CH), 7.74-7.79 (m, 4H, CH), 7.85 (s, 1H, CH). 13C NMR (75 MHz, CDCl3): δ=14.8 (CH3), 63.5 (CH2), 113.9 (CH), 127.3 (C), 129.7 (CH), 130.9 (C), 139.3 (CH), 153.6 (C), 159.6 (C). IR (ATR, cm-1): ?=3067 (w), 2980 (m), 2928 (w), 2869 (w), 1611 (m), 1578 (m), 1506 (m), 1410 (m), 1389 (s), 1353 (w), 1314 (m), 1297 (m), 1247 (s), 1172 (m), 1110 (m), 1080 (m), 1050 (s), 1006 (w), 951 (w), 921 (m), 892 (m), 821 (s), 797 (m), 731 (m), 673 (m), 600 (m), 529 (m), 506 (m), 476 (m), 410 (w). GC-MS (EI, 70 eV): m/z (%): 388 (M+, 24), 387 (100), 359 (11), 333 (28), 332 (12), 331 (43), 330 (5), 296 (20), 261 (6), 260 (3), 232 (6), 231 (4), 214 (4), 203 (4), 202 (4), 176 (4), 165 (11), 148 (4), 113 (3), 29 (10). HRMS (EI, 70 eV): calcd for C21H19Cl2NO2 (M+): 387.07874, found 387.076976 and calcd for C21H19Cl37ClNO2 (M+): 389.07579, found 389.076421.

Reference： [1]Tetrahedron,2015,vol. 71,p. 5371 - 5384

3
[ 2402-79-1 ]
[ 22237-13-4 ]
2,3,5-trichloro-6-(4-ethoxyphenyl)pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67%	With potassium fluoride; tetrakis(triphenylphosphine) palladium(0); In toluene; at 100℃; for 22h;Inert atmosphere; Sealed tube;	4.3.5 2,3,5-Trichloro-6-(4-ethoxyphenyl)pyridine (3e) Starting with 2,3,5,6-tetrachloropyridine 1 (108 mg, 0.5 mmol), Pd(PPh3)4 (29.0 mg, 5.0 mol %), 4-ethoxyphenylboronic acid (91.3 mg, 0.55 mmol), KF (87.0 mg, 1.5 mmol) and toluene (8.0 mL), 3e was isolated as a colorless solid (101 mg, 67%); mp=92-93 C. 1H NMR (300 MHz, CDCl3): δ=1.42 (t, 3JH-H=7.0 Hz, 3H, CH3), 4.07 (q, 3JH-H=7.0 Hz, 2H, CH2), 6.92-6.97 (m, 2H, CH), 7.68-7.74 (m, 2H, CH), 7.85 (s, 1H, CH). 13C NMR (75 MHz, CDCl3): δ=14.7 (CH3), 63.5 (CH2), 114.0 (CH), 128.1 (C), 128.1 (C), 130.9 (CH), 140.0 (CH), 146.3 (C), 154.0 (C), 160.0 (C). IR (ATR, cm-1): ?=3055 (w), 2986 (w), 2928 (w), 2877 (w), 1614 (s), 1578 (m), 1506 (s), 1413 (m), 1401 (s), 1333 (m), 1298 (m), 1254 (s), 1206 (m), 1180 (m), 1160 (m), 1115 (s), 1097 (m), 1046 (s), 1010 (m), 924 (m), 903 (m), 882 (m), 840 (m), 824 (s), 798 (m), 752 (m), 666 (m), 598 (m), 504 (m), 481 (m), 440 (w), 404 (w). GC-MS (EI, 70 eV): m/z (%): 303 (M+, 62), 302 (10), 301 (63), 277 (33), 276 (13), 275 (98), 274 (16), 273 (100), 240 (25), 238 (36), 211 (8), 209 (11), 203 (25), 185 (4), 174 (15), 148 (5), 140 (7), 139 (5), 138 (5), 119 (3), 86 (4), 63 (5), 62 (3), 29 (10). HRMS (EI, 70 eV): calcd for C13H10Cl3NO (M+): 300.98225, found 300.982496 and calcd for C13H10Cl237ClNO (M+): 302.97930, found 302.979724. Anal. Calcd for C13H10Cl3NO (302.58): C, 51.60; H, 3.33; N, 4.63. Found: C, 51.70; H, 3.197; N, 4.312.

Reference： [1]Tetrahedron,2015,vol. 71,p. 5371 - 5384

Recommend Products

Same Skeleton Products

Related Products

Isomers

Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

Related Functional Groups of
[ 2402-79-1 ]

Chlorides

[ 2176-62-7 ]

Perchloropyridine

Similarity: 0.97

[ 14121-36-9 ]

2,3,4,6-Tetrachloropyridine

Similarity: 0.90

[ 6515-09-9 ]

2,3,6-Trichloropyridine

Similarity: 0.88

[ 2808-86-8 ]

2,3,4,5-Tetrachloropyridine

Similarity: 0.83

[ 16063-70-0 ]

2,3,5-Trichloropyridine

Similarity: 0.83

Related Parent Nucleus of
[ 2402-79-1 ]

Pyridines

[ 2176-62-7 ]

Perchloropyridine

Similarity: 0.97

[ 14121-36-9 ]

2,3,4,6-Tetrachloropyridine

Similarity: 0.90

[ 6515-09-9 ]

2,3,6-Trichloropyridine

Similarity: 0.88

[ 2808-86-8 ]

2,3,4,5-Tetrachloropyridine

Similarity: 0.83

[ 16063-70-0 ]

2,3,5-Trichloropyridine

Similarity: 0.83

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P102	Keep out of reach of children.
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Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
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P222	Do not allow contact with air.
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P234	Keep only in original container.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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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.
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P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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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:
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
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P378
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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.
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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.
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H200	Unstable explosive
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
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Code	Phrase
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H401	Toxic to aquatic life
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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. 2402-79-1 ] {[proInfo.proName]}

Quality Control of [ 2402-79-1 ]

Related Doc. of [ 2402-79-1 ]

Product Details of [ 2402-79-1 ]

Calculated chemistry of [ 2402-79-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2402-79-1 ]

Application In Synthesis of [ 2402-79-1 ]

[ 2402-79-1 ] Synthesis Path-Upstream 1~1

[ 2402-79-1 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 2402-79-1 ]

Chlorides

Related Parent Nucleus of [ 2402-79-1 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 2402-79-1 ]

Related Parent Nucleus of
[ 2402-79-1 ]