[ CAS No. 45644-21-1 ] {[proInfo.proName]}

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Quality Control of [ 45644-21-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 45644-21-1 ]

SDS Specification

Alternatived Products of [ 45644-21-1 ]

Product Details of [ 45644-21-1 ]

CAS No. :	45644-21-1	MDL No. :	MFCD00234068
Formula :	C₅H₅ClN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OBYJTLDIQBWBHM-UHFFFAOYSA-N
M.W :	128.56	Pubchem ID :	206246
Synonyms :

Calculated chemistry of [ 45644-21-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.65
TPSA :	38.91 Å²

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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.44 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	7.4 mg/ml ; 0.0575 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	0.735 mg/ml ; 0.00571 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Safety of [ 45644-21-1 ]

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

Application In Synthesis of [ 45644-21-1 ]

* 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 [ 45644-21-1 ]
Downstream synthetic route of [ 45644-21-1 ]

[ 45644-21-1 ] Synthesis Path-Upstream 1~1

1
[ 45644-21-1 ]
[ 15944-34-0 ]

Reference： [1] Patent: WO2017/211759, 2017, A1,

[ 45644-21-1 ] Synthesis Path-Downstream 1~8

1
[ 45644-21-1 ]
[ 127446-34-8 ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 3134 - 3147
[2]Patent: WO2012/3418,2012,A2
[3]Patent: WO2017/211759,2017,A1

2
[ 45644-21-1 ]
[ 442127-50-6 ]

Yield	Reaction Conditions	Operation in experiment
25.5%	With bromine; In chloroform; at 0 - 20℃; for 16.0h;	To a solution of 2-amino-6-chloropyridine (15g, 116mmol) in chloroform (600ml) was added a solution of bromine (4.2g, 965mmol) in chloroform (50ml) at 0C and the reaction mixture wasstirred at room temperature for 16h. After completion of reaction, the reaction was quenched over ice cold water; extracted to DCM and concentrated to obtain the crude compound. The crude compound was purified by silica gel column chromatography using 10% ethyl acetate in hexane as eluent to afford the title compound (6.2g, 25.5%). LCMS: m/z = 209.0 (M+1)+.
17%	With bromine; In chloroform;	A.1 3-Bromo-6-chloro-pyridin-2-ylamine[0328] 6-Chloro-pyridin-2-ylamine (5g, 38.89 mmol) is dissolved in chloroform (250 mL) and a solution of bromine (1.33 mL, 26 mmol) in chloroform (50 mL) is slowly added over a one hour period. During the addition a precipitate (hydrobromide salt of the starting material) forms. After stirring overnight the reaction mixture is filtered, the filtrate is evaporated and the residue is partitioned between ethyl acetate and 1 M sodium carbonate solution. The organic phase is separated, evaporated and the solid residue purified by flash chromatography (silica gel, 15 % ethyl acetate in petroleum ether) affording the title compound (1.44 g, 17 %) as a solid. The material is carried through the next three reaction steps.

Reference： [1]Patent: WO2017/9806,2017,A1 .Location in patent: Page/Page column 69
[2]Patent: WO2008/65198,2008,A1 .Location in patent: Page/Page column 68

3
[ 45644-21-1 ]
[ 1221398-11-3 ]

Yield	Reaction Conditions	Operation in experiment
75%	With N-iodo-succinimide; In N,N-dimethyl-formamide; at 20℃; for 12h;	To a solution of 6-chloropyridin-2-amine (50.0 g, 389 mmol) in DMF (700 mL) was added N-iodosuccinimide (105 g, 467 mmol). The brown solution was stirred at rt for 12 h. The mixture was poured into water (2.1 L) and filtered. The filter cake was washed with water (2*500 mL) and then dried under vacuum. Purification (FCC, SiO2; 5-20% EtOAc/petroleum ether) afforded the title compound (83 g, 75%) as a pink solid. MS (ESI): mass calcd. for C5H4ClIN2, 253.9; m/z found, 254.7 [M+H]+. 1H NMR (400 MHz, CDCl3) delta 7.74 (d, J=8.0 Hz, 1H), 6.20 (d, J=8.0 Hz, 1H), 4.69 (br s, 2H).
73%	With N-iodo-succinimide; In N,N-dimethyl-formamide; for 43h;	36 (1.00g, 7.78mmol) was dissolved in DMF (40mL), the reaction flask was covered with aluminium foil, and NIS (970mg, 4.28mmol) was added. The reaction mixture was stirred for 19h before additional NIS (970mg, 4.28mmol) was added, and the reaction mixture was stirred for another 24h. H2O (200mL) was added, and the mixture was extracted with EtOAc (2×250mL). The combined organic layer was washed with H2O (2×200mL) and brine (200mL), dried over Na2SO4, and evaporated under vacuum. Recrystallization from EtOH followed by recrystallization of the mother liquor afforded the product as orange, needle-shaped crystals (1.45g, 73%). mp 154.3-155.9. 1H NMR (CDCl3) delta 7.75 (d, J=8.2Hz, 1H), 6.22 (d, J=8.2Hz, 1H). 13C NMR (CDCl3) delta 157.6, 151.6, 149.4, 108.8.
71%	With Iodine monochloride; acetic acid;	60 g of 6-chloro-2-aminopyridine was dissolved in 400 mL of glacial acetic acid, and 75.5 g of iodine chloride was added.The reaction mixture was stirred until the reaction was completed. Filtration, concentration to obtain fine products, the crude product was crystallized from ethanol to obtain 126.7 g of a product, the yield was 71%, and the purity of the product was determined by HPLC to be 99.5%.

0.49 g	With N-iodo-succinimide; In N,N-dimethyl-formamide; at 20℃; for 16h;	To an N,N-dimethylformamide (30 mL) solution of 2-amino-6-chloropyridine (1.0 g) was added N-iodosuccinimide (1.75 g) and the mixture stirred at room temperature for 16 hours. To the reaction mixture, water (200 mL) was added followed by extraction into ethyl acetate. The combined organic layers were dried, filtered and concentrated. The residue was triturated with dichloromethane and the resultant precipitate collected by filtration to give the title compound having the following physical properties (0.49 g). LC/MS tR 1.72 minutes; MS (ES+) m/z 254 (M+H) a.
	With N-iodo-succinimide; In N,N-dimethyl-formamide; at 25℃; for 18h;Inert atmosphere;	Step 1 : 6-chloro-5-iodopyridin-2-amine To a solution of 6-chloropyridin-2-amine (10 g, 78 mmol) in DMF (100 mL) was added l-iodopyrrolidine-2,5-dione (17.50 g, 78 mmol). The reaction mixture was allowed to stir under N2 balloon at 25C for 18 h. LCMS showed some of the desired product. The reaction was then diluted with EtOAc (100 mL) and water (200 mL). The aqueous layer was extracted with EtOAc (3 x 100 mL). The combined organic phases were dried over Na2S04, and concentrated in vacuo. The residue was then washed with DCM (30 mL) and then dried to give the title compound. MS (ESI) m/z 254.8 (M+H).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 1697 - 1700
[2]Patent: US2018/111933,2018,A1 .Location in patent: Paragraph 0243
[3]European Journal of Medicinal Chemistry,2014,vol. 84,p. 404 - 416
[4]Patent: CN109776401,2019,A .Location in patent: Paragraph 0007-0008
[5]Patent: WO2013/93484,2013,A1 .Location in patent: Page/Page column 243
[6]Patent: WO2016/168098,2016,A1 .Location in patent: Page/Page column 50

4
[ 45644-21-1 ]
[ 1038866-44-2 ]

Reference： [1]Patent: US2012/149698,2012,A1

5
[ 45644-21-1 ]
6-chloro-3-iodo-pyridin-2-ylamine [ No CAS ]
[ 1221398-11-3 ]
C₅H₃ClI₂N₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
6.1 g	With potassium acetate; Iodine monochloride; acetic acid; at 80℃; for 4h;	2-chloro-6-aminopyridine (23.0 g, 178 mmol) and potassium acetate (17.5 g, 178 mmol) were dissolved in 200 mL acetic acid and heated to 80 C. A solution of ICl (29.05 g, 178 mmol) in acetic acid (40 mL) was added dropwise and the reaction mixture was stirred at 80 C. for 4 h. The reaction mixture was cooled to room temperature and the acetic acid was removed under reduced pressure. The residue was dissolved in ethyl acetate and neutralized by saturated aq. NaHCO3solution. The organic layer was washed with saturated aq. NaHSO3, dried over Na2SO4, concentrated and purified by silica column using hexanes and ethyl acetate as eluent. Isolated 6.1 g of title compound.

Reference： [1]Patent: CN102449107,2016,B .Location in patent: Paragraph 0332; 0333; 0334

6
[ 45644-21-1 ]
[ 955929-54-1 ]
methyl 3-(6-aminopyridin-2-yl)-2-methylbenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In 1,2-dimethoxyethane; water; at 80℃;	Example 122A methyl 3-(6-aminopyridin-2-yl)-2-methylbenzoate 6-chloropyridin-2-amine (0.257 g, 2 mmol), <strong>[955929-54-1]methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate</strong> (0.607 g, 2.200 mmol), potassium carbonate (0.663 g, 4.80 mmol), and PdCl2dppf (0.073 g, 0.100 mmol) in dimethoxyethane (6 mL) and water (3 ml) were heated at 80 C. overnight. The mixture was diluted with ethyl acetate (20 mL) and washed with water (3*5 mL) and brine (5 mL) sequentially. The organic layer was dried over Na2SO4, filtered, and concentrated in vacuo. The residue was chromatographed on silica gel, eluting with 10 to 60% ethyl acetate-heptanes. The title compound was obtained as a white solid (0.378 g, 78%). 1H NMR (400 MHz, DMSO-d6) delta 7.70 (dd, J=7.7, 1.5 Hz, 1H), 7.51-7.26 (m, 3H), 6.57-6.38 (m, 2H), 5.97 (s, 2H), 3.84 (s, 3H), 2.36 (s, 3H). MS (DCI+) m/z 243.0 (M+H).

Reference： [1]Patent: US2017/15675,2017,A1 .Location in patent: Paragraph 1215

7
[ 45644-21-1 ]
[ 882679-40-5 ]
methyl 3-(6-aminopyridin-2-yl)-4-methylbenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
35%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In 1,2-dimethoxyethane; water; at 80℃;	Example 129A methyl 3-(6-aminopyridin-2-yl)-4-methylbenzoate 6-chloropyridin-2-amine (0.129 g, 1 mmol), <strong>[882679-40-5]methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate</strong> (0.304 g, 1.100 mmol), potassium carbonate (0.332 g, 2.400 mmol), and PdCl2dppf (0.037 g, 0.050 mmol) in dimethoxyethane (3.4 mL) and water (1.7 mL) were heated at 80 C. overnight. The mixture was diluted with ethyl acetate (20 mL) and washed with water (3*5 mL) and brine (5 mL) sequentially. The organic layer was dried over Na2SO4, filtered, and concentrated in vacuo. The dark brown crude oil was purified by silica gel chromatography, eluting with 10 to 70% ethyl acetate-heptanes, to afford the title compound as a white solid (0.085 g, 35%). 1H NMR (500 MHz, DMSO-d6) delta 7.94-7.79 (m, 2H), 7.51-7.37 (m, 2H), 6.61 (dd, J=7.3, 0.9 Hz, 1H), 6.44 (dd, J=8.3, 0.9 Hz, 1H), 6.01 (s, 2H), 3.84 (s, 3H), 2.39 (s, 3H). MS (DCI+) m/z 243.0 (M+H).

Reference： [1]Patent: US2017/15675,2017,A1 .Location in patent: Paragraph 1235

8
[ 45644-21-1 ]
[ 15944-34-0 ]

Reference： [1]Patent: WO2017/211759,2017,A1

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Isomers

Technical Information

• Alkyl Halide Occurrence • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Ugi Reaction

Historical Records

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[ 45644-21-1 ]

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[ 1010120-55-4 ]

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[ 39093-93-1 ]

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[ 159603-71-1 ]

tert-Butyl (6-chloropyridin-2-yl)carbamate

[ 19798-81-3 ]

6-Bromopyridin-2-amine

[ 59016-93-2 ]

4-(Hydroxymethyl)benzeneboronic acid

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[ 45644-21-1 ]

Chlorides

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[ 45644-21-1 ]

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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

[ CAS No. 45644-21-1 ] {[proInfo.proName]}

Quality Control of [ 45644-21-1 ]

Related Doc. of [ 45644-21-1 ]

Product Details of [ 45644-21-1 ]

Calculated chemistry of [ 45644-21-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 45644-21-1 ]

Application In Synthesis of [ 45644-21-1 ]

[ 45644-21-1 ] Synthesis Path-Upstream 1~1

[ 45644-21-1 ] Synthesis Path-Downstream 1~8

Technical Information

Pharmaceutical Intermediates of [ 45644-21-1 ]

Filgotinib Related Intermediates

Related Functional Groups of [ 45644-21-1 ]

Chlorides

Amines

Related Parent Nucleus of [ 45644-21-1 ]

Pyridines

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Prevention

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Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 45644-21-1 ]

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[ 45644-21-1 ]

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[ 45644-21-1 ]