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[ CAS No. 2247-88-3 ] {[proInfo.proName]}

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Chemical Structure| 2247-88-3
Chemical Structure| 2247-88-3
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Quality Control of [ 2247-88-3 ]

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Product Details of [ 2247-88-3 ]

CAS No. :2247-88-3 MDL No. :MFCD00234072
Formula : C5H5FN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UFIKBUVVVGSMGW-UHFFFAOYSA-N
M.W : 112.11 Pubchem ID :817122
Synonyms :

Calculated chemistry of [ 2247-88-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.6
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 0.27
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.26
Solubility : 6.16 mg/ml ; 0.0549 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 25.2 mg/ml ; 0.225 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.89
Solubility : 1.46 mg/ml ; 0.013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 2247-88-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2247-88-3 ]

* 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.

  • Downstream synthetic route of [ 2247-88-3 ]

[ 2247-88-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 769-54-0 ]
  • [ 2247-88-3 ]
YieldReaction ConditionsOperation in experiment
With palladium 10% on activated carbon; hydrogen; In methanol; at 25℃; under 760.051 Torr; Example 4 (0055) Catalytic hydrogenation of 3-fluoro-4-nitropyridine N-oxide (9): 0.1 mg of 3-fluoro-4-aminopyridine N-oxide (9) was dissolved in 4 mL of MeOH in a 50 mL round bottom flask containing a stir bar. While stirring, 3-4 mg of 10percent Pd/C (dry basis) was added and the flask sealed with a rubber septum. The vial was evacuated and backfilled with hydrogen gas from a balloon and the mixture was allowed to react for 10 min. After 10 min, the suspension was passed through a 0.4 m PTFE filter and analyzed by HPLC (conditions C). Reference retention times: 3-fluoro-4-aminopyridine N-oxide (9)=5.80 min, 3-fluoro-4-aminopyridine (10)=7.05 min. Retention time for the product matched within 0.05 min the reference standard. Identity of the product was confirmed by HR-MS (m/z M+ exp.: 112.0416, calc: 112.0437). Product amount was calculated from the area under the curve of the HPLC UV2 trace using a calibration curve.
  • 2
  • [ 96568-05-7 ]
  • [ 2247-88-3 ]
  • [ 164151-29-5 ]
  • 3
  • [ 2247-88-3 ]
  • [ 101799-75-1 ]
  • [ 164151-35-3 ]
  • 7
  • FeSO4.H2O [ No CAS ]
  • [ 769-54-0 ]
  • [ 2247-88-3 ]
YieldReaction ConditionsOperation in experiment
With ammonium hydroxide; In water; EXAMPLE 20 Preparation of 4-Amino-3-fluoropyridine (3-4) 3-Fluoro-4-nitropyridine N-oxide (3-3) (1.0 g, 6.29 mmol) and FeSO4.H2O (15 g, 37.5 mmol) were suspended in water. Approximately 14 mL of NH4OH was added until a dark color persisted. The resulting mixture was heated to 90° C. for 1 hour under a steady stream of nitrogen. The reaction mixture was allowed to cool to ambient temperature. It was then extracted with 20 mL of diethyl ether (4*), dried with anhydrous sodium sulfate, and concentrated in vacuo to yield the title compound 468 mg (66percent) as a brown oil which crystallized upon standing; the product was verified by NMR. 1H NMR (CDCl3): delta 8.18 (d, 1H), 8.03 (d, 1H), 6.65 (t, 1H), 4.3 (br, 2H).
  • 8
  • [ 849777-11-3 ]
  • [ 2247-88-3 ]
  • [ 849777-14-6 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl;palladium diacetate; In 1,4-dioxane; at 110℃; for 15h; Example 10 Synthesis of Compound 45 CI F N\\ Pd (OAc) 2, Binap, Cs2C03, Dioxane HN F F - N CI- N - N CI 45 Preparation of [2-(5-Chloro-2-fluoro-phenyl)-pyrido[2,3-d]pyrimidin-4-yl]-(3-fluoro-pyridin-4- 1-amine : [0110] To A suspension of dioxane (5ml), Pd (OAC) 2 (50MG), BINAP (20MG), 4-AMINO-3- FLUORO-PYRIDINE (42mg) and CS2C03 (200MG) was added the CRUDE imino chloride, 4-CHLORO-2- (5-CHLORO-2-FLUORO-PHENYL)-PYRIDO [2, 3-D] pyrimidine (100 mg, 0. 34mmol) in A sealed tube. The reaction mixture was heated to 110OC for 15H. The reaction mixture was cooled to R. t. and filtered through CELITENo. AND the crude material was purified by silica gel flash column chromatography (95percent to 5percent gradient CH2C12/ETOAC) to afford [2- (5-CHLORO-2-FLUORO-PHENYL)- PYRIDO [2, 3-D] PYRIMIDIN-4-YL]-(3-FLUORO-PYRIDIN-4-YL)-AMINE (27. 3MG).
  • 9
  • [ 1015236-21-1 ]
  • [ 2247-88-3 ]
  • [ 849777-59-9 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl;palladium diacetate; In 1,4-dioxane; at 100℃; for 20h; Example 11 Synthesis of Compound 46 Preparation of 46 : [0113] To A suspension of dioxane (15ml), Pd (OAC) 2 (LOOM), BINAP (100mg), 4-amino- 3-FLUORO-PYRIDINE (220mg) and CS2C03 (1. 0 G) was added the crude imino chloride, xxx (500 MG) in A sealed tube. The reaction mixture was heated to 100°C for 20 H. The reaction mixture was cooled to R. t. and filtered through CELITE and the crude material was purified by silica gel flash column chromatography (95percent to 5percent gradient CH2CL2/ETOAC) to afford [2- (5-CHLORO-2- FLUORO-PHENYL)-PTERIDIN-4-YL]-(3-FLUORO-PYRIDIN-4-YL)-AMINE (200 MG).
  • 10
  • [ 2247-88-3 ]
  • [ 79-04-9 ]
  • [ 1111269-71-6 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; at 20℃; EXAMPLE 29Part A: To a solution of 4-amino-3-fluoro pyridine (560 mg, 5.0 mmol) and Et3N (760 mg, 7.5 mmol) in 20 ml_ of THF, was added chloroacetyl chloride (622 mg, 5.5 mmol). The reaction was stirred at room temperature and monitored by thin layer chromatography. More chloroacetyl chloride was added until 4-amino-3-fluoro pyridine was consumed. It was quenched by adding 20 ml_ of saturated aqueous NaHCpsi3. The mixture was diluted with 150 ml_ of CH2CI2. The organic layer was concentrated and purified by flash chromatography eluting with 35percent EtOAc/CH2CI2 to give 850 mg of the title compound. NMR (400 MHz, CDCI3) delta 8.62 (brs, 1 H), 8.41 (d, 1 H), 8.33 (d, 1 H), 8.26 (t, 1 H), 4.20 (s, 2H).
With triethylamine; In dichloromethane; at 0 - 20℃; for 2h;Inert atmosphere; a)2-Chloro-N-(3-fluoro-pyridin-4-yl)-acetamideA solution of <strong>[2247-88-3]3-fluoro-pyridin-4-ylamine</strong> (0.2 g) in dry dichloromethane (2 mL) under nitrogen at 0° C. was treated with triethylamine (0.28 mL) followed by slow addition of chloroacetyl chloride (0.16 mL).The reaction mixture was allowed to warm up to room temperature.After 2 h, the mixture was partitioned between dichloromethane and water The phases were separated and the aqueous layer was extracted with dichloromethane (*2).The combined organic layer was washed with brine, dried over sodium sulphate, filtered and concentrated to give the crude product which was purified by silica gel chromatography eluting with 0-100percent EtOAc/cyclohexane.The relevant fractions were combined and evaporated to give the title compound (0.11 g) as a pink solid.1H NMR (400 MHz, DMSO-D6): delta 10.55 (s, 1H), 8.56 (d, 1H), 8.35 (d, 1H), 8.16 (dd, 1H), 4.44 (s, 2H).
With triethylamine; In dichloromethane; at 0 - 20℃;Inert atmosphere; Example 54: (/?)-l-[(3-Fluoro-pyridin-4-ylcarbamoyl)-methyl]-3-(l-phenyl- cycloheptanecarbonyloxy)-l-azonia-bicyclo[2.2.2]octane chloridea) 2-Chloro-./V-(3-fluoro-pyridin-4-yl)-acetamide <n="107"/> A solution of <strong>[2247-88-3]3-fluoro-pyridin-4-ylamine</strong> (0.2 g) in dry dichloromethane (2 mL) unde nitrogen at O0C was treated with triethylamine (0.28 mL) followed by slow addition o chloroacetyl chloride (0.16 mL). The reaction mixture was allowed to warm up to roo temperature. After 2h, the mixture was partitioned between dichloromethane and wat( The phases were separated and the aqueous layer was extracted with dichloromethane The combined organic layer was washed with brine, dried over sodium sulphate, filtej and concentrated to give the crude product which was purified by silica gel chromatography eluting with 0-100percent EtOAc/cyclohexane. The relevant fractions wei combined and evaporated to give the title compound (0.1 Ig) as a pink solid.1H NMR (400 MHz, DMSO-D6): delta 10.55 (s, IH), 8.56 (d, IH), 8.35 (d, IH), 8.16 (d IH), 4.44 (s, 2H).
  • 11
  • C7H2BrCl2N3O*(x)ClH [ No CAS ]
  • C7H2Cl3N3O*(x)ClH [ No CAS ]
  • [ 2247-88-3 ]
  • [ 1177415-97-2 ]
  • [ 1177415-98-3 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1,2-dichloro-ethane; at 20℃; A 250 mL round bottomed flask was charged with a mixture of 6,8- dichloroimidazo[l,2-b]pyridazine-3-carboxylic acid and 8-bromo-6- chloroimidazo[l,2-b]pyridazine-3-carboxylic acid (1.0 g, 4.31 mmol) ID, 1,2- dichloroethane (33.2 mL), and DMF (0.267 mL, 3.45 mmol). To the resulting white suspension under nitrogen at room temperature was added oxalyl chloride (6.46 mL, 12.93 mmol) solution slowly via syringe, carefully monitoring gas evolution. Following cessation of bubbling, the reaction mixture was fitted with a reflux <n="56"/>condenser and heated to 65 0C for Ih, whereupon it slowly became a light yellow, homogeneous solution. The mixture was cooled to room temperature, toluene was added, and the solution was concentrated in vacuo. (This process was repeated two more times to remove excess oxalyl chloride.) The resulting solid was dried in vacuo. The light yellow solid was then suspended in 1 ,2-dichloroethane (33.2 mL) and charged with <strong>[2247-88-3]3-fluoropyridin-4-amine</strong> (1.160 g, 10.34 mmol) and DIEA (4.52 mL, 25.9 mmol). The resulting light tan suspension stirred overnight at room temperature. The light brown suspension was filtered and washed with copious amounts of dichloromethane, which furnished a mixture of 6,8-dichloro-N-(3-fluoropyridin-4- yl)imidazo[l,2-b]pyridazine-3-carboxamide and 8-bromo-6-chloro-N-(3- fluoropyridin-4-yl)imidazo[l,2-b]pyridazine-3-carboxamide (1.240 g, 84 percent yield) as a tan solid. LC/MS, m/z 325.0 (M+l). HPLC Rt = 2.823 min. LC/MS, m/z 369.8 (M+l). HPLC Rt = 2.946 min. YMC S5 ODS-A column (4.6 x 50 mm). 0percent-100percentB. Solvent B: (90percent MeOH, 10percent H2O, 0.2percent H3PO4). Solvent A: (10percent MeOH, 90percent H2O, 0.2percent H3PO4). Gradient, start percent B = O, final percent B = 100, gradient time 4 min, hold at 100percent 1 min, flow rate 4 mL/min.
  • 12
  • [ 32315-10-9 ]
  • [ 1303588-42-2 ]
  • [ 2247-88-3 ]
  • [ 1303587-05-4 ]
YieldReaction ConditionsOperation in experiment
9% With triethylamine; In tetrahydrofuran; at 50℃; for 20h;Inert atmosphere; .To a solution of <strong>[2247-88-3]3-fluoropyridin-4-amine</strong> (38 mg, 0.33 mmo.) and triethylamine (0.3 m L, 2. 1 1 mmol) in THF (5 mL) was added triphosgene (40 mg, 0.1 3 mmol) under a nitrogen atmosphere, and the mixture was stirred at 50 °C for 2 h. Then 2-(3-chlorophenyl)-6,6-dimethyl-6, 7,8,9- tetrahydro-5H-pyrido[2,3-b]azepin-5-one (132; 50 mg, 0. 1 7 mmol) was added and the mixture was stirred at 60 °C for 1 8 h. Saturated sodium bicarbonate solution and EtOAc was added to the reaction mixture, separated and the aqueous layer was extracted with EtOAc. The combined organic layers were washed with brine and dried ( a^SC^), fi ltered, and concentrated. The residue was purified by preparative thin layer chromatography to gi ve 2-(3-chlorophenyl)-N-(3- fluoropyridin-4-yl)-6,6-dimethy 1-5-0X0-7, 8-dihydro-5H-pyrido[2,3-b]azepine-'9(6H)- carboxamide (Compound 837; 6.3 mg, 9percent) as a white solid. MS (ESI) calcd for C23H20CIFN4O2: 438.13 ; found: 439 [M+H].
  • 13
  • [ 2247-88-3 ]
  • [ 1196091-78-7 ]
  • 14
  • [ 671815-99-9 ]
  • [ 2247-88-3 ]
  • [ 1318865-32-5 ]
  • 15
  • C14H17BrClNO3 [ No CAS ]
  • [ 2247-88-3 ]
  • [ 1333400-74-0 ]
YieldReaction ConditionsOperation in experiment
With pyridine; at 20℃; for 2.5h; Intermediate 8: {1-[2-Bromo-4-(3-fluoro-pyridine-4-ylcarbamoyl)-phenyl]-ethyl}-carbamic acid tert-butyl ester.To a solution of 3-bromo-4-(1-tert-butoxycarbonylamino-ethyl)-benzoic acid (8352 muiotaetaomicronIota) in dry THF (20 ml) was added Ghosez reagent (2 eq.). The mixture was stirred at RT for 2 hours. The solvent was removed under reduced pressure. The residue was dissolved in dry pyridine (20 ml) and 3- fluoro-pyridin-4-ylamine (1.2 eq) was added. The reaction mixture was stirred at RT for 2.5 hours. The pyridine was removed under reduced pressure. The residue was dissolved in 1 N Na2C03 and extracted with EtOAc. The combined organic layers were washed with 1 NaHC03, citric acid and water. The organic layer was dried over MgS04 and the solvent was removed under reduced pressure. The compound was purified by column chromatography (silicagel, DCM/MeOH gradient).
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