[ CAS No. 688782-02-7 ] {[proInfo.proName]}

Name: 688782-02-7|4-Chloro-3-methyl-1H-pyrrolo[2,3-b]pyridine|95%
Brand: Ambeed
SKU: A161051
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3d Animation Molecule Structure of 688782-02-7

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Quality Control of [ 688782-02-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 688782-02-7 ]

SDS Specification

Alternatived Products of [ 688782-02-7 ]

Product Details of [ 688782-02-7 ]

CAS No. :	688782-02-7	MDL No. :	MFCD15529289
Formula :	C₈H₇ClN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMHDZZGHIUEOIO-UHFFFAOYSA-N
M.W :	166.61	Pubchem ID :	17979323
Synonyms :

Calculated chemistry of [ 688782-02-7 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.07
TPSA :	28.68 Å²

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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.197 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.48 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0207 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Safety of [ 688782-02-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 688782-02-7 ]

* 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 [ 688782-02-7 ]
Downstream synthetic route of [ 688782-02-7 ]

[ 688782-02-7 ] Synthesis Path-Upstream 1~2

1
[ 688782-00-5 ]
[ 688782-02-7 ]

Reference： [1] Patent: WO2005/108397, 2005, A1, . Location in patent: Page/Page column 41-42
[2] Patent: WO2005/97790, 2005, A1, . Location in patent: Page/Page column 30-31
[3] Patent: WO2004/39796, 2004, A1, . Location in patent: Page/Page column 82-83

2
[ 688782-00-5 ]
[ 124-63-0 ]
[ 688782-02-7 ]

Reference： [1] Patent: US2008/269268, 2008, A1,

[ 688782-02-7 ] Synthesis Path-Downstream 1~17

1
[ 688782-02-7 ]
[ 869335-44-4 ]
[ 869335-59-1 ]

Reference： [1]Synthesis,2006,p. 629 - 632

2
[ 688782-02-7 ]
[ 369-35-7 ]
N-(2-fluoro-4-nitrophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine-4-amine [ No CAS ]

Reference： [1]Synthesis,2006,p. 629 - 632
[2]Patent: WO2005/108397,2005,A1 .Location in patent: Page/Page column 42-43

3
3-methyl-1H-pyrrolo[2,3-b]pyridine 7-oxide [ No CAS ]
[ 688782-02-7 ]

Reference： [1]Patent: WO2005/58891,2005,A1 .Location in patent: Page/Page column 36

4
[ 688782-00-5 ]
[ 688782-02-7 ]

Reference： [1]Patent: WO2005/108397,2005,A1 .Location in patent: Page/Page column 41-42
[2]Patent: WO2005/97790,2005,A1 .Location in patent: Page/Page column 30-31
[3]Patent: WO2004/39796,2004,A1 .Location in patent: Page/Page column 82-83

5
[ 688782-00-5 ]
[ 124-63-0 ]
[ 688782-02-7 ]

Yield	Reaction Conditions	Operation in experiment
	In water; N,N-dimethyl-formamide;	Example 20A 4-Chloro-3-methyl-1H-pyrrolo[2,3-b]pyridine At 50 C., 1.77 ml (22.81 mmol) of methanesulfonyl chloride are added dropwise to a solution of 1.30 g (8.77 mmol) of 3-methyl-1H-pyrrolo[2,3-b]pyridine 7-oxide in 7.5 ml of DMF such that the temperature increases to 59 C. The mixture is then stirred at 70 C. for 4 h. After cooling to room temperature, 30 ml of water are added slowly, at 5 C., the pH is adjusted to 10 by addition of 20% strength sodium hydroxide solution and the mixture is stirred for another hour. The precipitated solid is filtered off, washed with water and then dried under reduced pressure. Yield: 395 mg (27% of theory) LC-MS (Method 2): Rt=1.99 min. MS (ESI pos.): m/z=167 (M+H)+. 1H-NMR (DMSO-d6, 300 MHz): delta=2.43 (s, 3H), 7.08 (d, 1H), 7.32 (s, 1H), 8.08 (d, 1H), 11.65 (s, 1H).

Reference： [1]Patent: US2008/269268,2008,A1

6
[ 688782-02-7 ]
[ 369-35-7 ]
[ 564483-18-7 ]
N-(2-fluoro-4-nitrophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate;tris-(dibenzylideneacetone)dipalladium(0); In ethyl acetate; tert-butyl alcohol;	Example 21A N-(2-Fluoro-4-nitrophenyl)-3-methyl-1H-pyrrolo[2,3-b]pyridine-4-amine A solution of 8 mg (50 mumol) of 4-chloro-3-methyl-1H-pyrrolo[2,3-b]pyridine, 9 mg (60 mumol) of <strong>[369-35-7]2-fluoro-4-nitroaniline</strong>, 4 mg (5 mmol) of tris(dibenzylideneacetone)dipalladium and 5 mg (10 mumol) of dicyclohexyl(2',4',6'-triisopropylbiphenyl-2-yl)phosphine and 10 mg (70 mumol) of potassium carbonate in 1.00 ml of degassed tert-butanol is stirred at 100 C. in a sealed pressure vessel for 3 h. After cooling to RT, the mixture is filtered through Celite, the Celite is washed with methanol and the filtrates are concentrated under reduced pressure. The residue is purified by column chromatography on silica gel (mobile phase: cyclohexane/ethyl acetate 1:1). Yield: 12 mg (87% of theory) LC-MS (Method 3): Rt=1.63 nm n. MS (ESI pos.): m/z=287 (M+H)+. 1H-NMR (DMSO-d6, 300 MHz): delta=2.13 (s, 3H), 6.82-6.96 (m, 2H), 7.18 (s, 1H), 7.94 (d, 1H), 8.08-8.18 (m, 2H).

Reference： [1]Patent: US2008/269268,2008,A1

8
[ 688782-02-7 ]
[ 76513-69-4 ]
[ 1260538-83-7 ]

Yield	Reaction Conditions	Operation in experiment
84%		Example 97(1)4-Chloro-3-methyl-1-{(2-(trimethylsilyl)ethoxy)methyl}-1H-pyrrolo[2,3-b]pyridine (97a)Compound (40d) (1.0 g) was dissolved in DMF (20 mL), and sodium hydride (0.288 g, a 55% dispersion in paraffin liquid) was added to the resulting solution at 0 C., followed by stirring for 10 min. Then, {2-(chloromethoxy)ethyl}silane (1.16 mL) was added to the reaction solution, followed by stirring at room temperature for 1 hr. Ice water was added to the reaction solution, followed by extraction with ethyl acetate. The organic layer was washed with saturated saline and was then dried over anhydrous sodium sulfate. The solvent was distilled away, and the residue was purified by neutral silica gel column chromatography (hexane/ethyl acetate) to obtain compound (97a) (4.50 g, 84%) as a colorless oily substance.1H-NMR (CDCl3) delta: 8.21 (1H, d, J=5.12 Hz), 7.19 (1H, s), 7.10 (1H, d, J=5.12 Hz), 5.68 (2H, s), 3.58 (2H, t, J=8.17 Hz), 2.43 (3H, s), 0.97 (2H, t, J=8.17 Hz), 0.00 (9H, s); LRMS (ESI) m/z 297 [M+H]+.

Reference： [1]Patent: US2012/108589,2012,A1 .Location in patent: Page/Page column 42

9
[ 688782-02-7 ]
[ 1260538-87-1 ]

Reference： [1]Patent: US2012/108589,2012,A1

10
[ 688782-02-7 ]
[ 1260538-89-3 ]

Reference： [1]Patent: US2012/108589,2012,A1

11
[ 688782-02-7 ]
4-(5-fluoro-2-methoxyphenyl)-3-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine [ No CAS ]

Reference： [1]Patent: WO2014/139328,2014,A1

12
[ 688782-02-7 ]
4-(5-fluoro-2-methoxyphenyl)-2-iodo-3-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine [ No CAS ]

Reference： [1]Patent: WO2014/139328,2014,A1

13
[ 688782-02-7 ]
[ 98-09-9 ]
4-chloro-3-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of 4-chloro-3-methyl-lH-pyrrolo[2,3-b]pyridine (1.1 g, 6.6 mmol) in Nu,Nu'- dimethylformamide (20 mL) was added NaH (166 mg, 6.93 mmol) at 0 C. The mixture was stirred at room temperature for 30 minutes and benzenesulfonyl chloride ( 1.2 g, 6.6 mmol) was added. After 2 hours, the reaction was complete and was partitioned between water and ethyl acetate. The organic phase was concentrated and was purified by flash chromatography on silica gel using an ISCO Companion eluting with heptanes/ethyl acetate to provide the title compound. LC/MS m/z 307 (M+H)+.

Reference： [1]Patent: WO2014/139328,2014,A1 .Location in patent: Page/Page column 642

14
[ 688782-02-7 ]
4-(5-fluoro-2-methoxyphenyl)-3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine trifluoroacetate [ No CAS ]

Reference： [1]Patent: WO2014/139328,2014,A1

15
[ 688782-02-7 ]
[ 76513-69-4 ]
[ 1260538-85-9 ]

Reference： [1]Patent: US2012/108589,2012,A1

16
[ 688782-02-7 ]
(3S,4S)-3-methyl-8-(6-((3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thio)pyrido[2,3-b]pyrazin-2-yl)-2-oxa-8-azaspiro[4.5]decan-4-amine [ No CAS ]

Reference： [1]Patent: WO2020/81848,2020,A1

17
[ 688782-02-7 ]
[ 2935-90-2 ]
methyl 3-((3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thio)propanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
14%	With palladium diacetate; N-ethyl-N,N-diisopropylamine; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 150 - 200℃; for 4h;Inert atmosphere; Microwave irradiation;	To a mixture of <strong>[688782-02-7]4-chloro-3-methyl-1H-pyrrolo[2,3-b]pyridine</strong> (0.20 g, 1.20 mmol), Pd(OAc)2 (0.013 g, 0.060 mmol) and Xantphos (0.069 g, 0.12 mmol) in dioxane (3.0 mL, 1.200 mmol) under Ar gas was added methyl 3-mercaptopropanoate (0.15 mL, 1.32 mmol) and Hunig's base (0.42 mL, 2.4 mmol). The reaction was heated to 150C under argon in a microwave reactor for 2 hours. 3-mercaptopropanoate (0.15 mL, 1.32 mmol) was added and heated to 200C in the microwave reactor for 2 hours. The reaction mixture was cooled and diluted with EtOAc (25 mL) and filtered through celite. The filtrate was concentrated and the resulting residue was purified by flash chromatography with a 0 to 10% MeOH in EtOAc gradient. The material was subjected to a DCM trituration to afford methyl 3-((3-methyl-1H- pyrrolo[2,3-b]pyridin-4-yl)thio)propanoate (0.042 g, 0.17 mmol, 14 % yield). m/z (esi/APCI) M+1 = 251.1.

Reference： [1]Patent: WO2020/81848,2020,A1 .Location in patent: Paragraph 00382

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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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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. 688782-02-7 ] {[proInfo.proName]}

Quality Control of [ 688782-02-7 ]

Related Doc. of [ 688782-02-7 ]

Product Details of [ 688782-02-7 ]

Calculated chemistry of [ 688782-02-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 688782-02-7 ]

Application In Synthesis of [ 688782-02-7 ]

[ 688782-02-7 ] Synthesis Path-Upstream 1~2

[ 688782-02-7 ] Synthesis Path-Downstream 1~17

Related Functional Groups of [ 688782-02-7 ]

Chlorides

Related Parent Nucleus of [ 688782-02-7 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 688782-02-7 ]

Related Parent Nucleus of
[ 688782-02-7 ]