CAS No.918516-27-5,1H-Pyrrolo[2,3-b]pyridine, 5-(4-chlorophenyl)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	918516-27-5
Name:	1H-Pyrrolo[2,3-b]pyridine, 5-(4-chlorophenyl)-
Article Data:	14

Formula:	C₁₃H₉ClN₂
Molecular Weight:	228.681
Synonyms:	5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine; 5-(4-chlorophenyl)-1h-pyrrolo(2,3-b)pyridine
Density:	1.3±0.1 g/cm³
PSA:	28.68000
LogP:	3.88330

Synthetic route

: 1679-18-1
4-Chlorophenylboronic acid

: 183208-35-7
5-bromo-1H-pyrrolo[2,3-b]pyridine

: 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In Dimethyl ether; water Solvent; Temperature; Reflux;	92%
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,2-dimethoxyethane; water Reflux;	92%
With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In 1,2-dimethoxyethane at 130℃; for 0.5h; Suzuki coupling; Inert atmosphere; Microwave irradiation;	76%

: 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

: 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Conditions

Conditions	Yield
With sodium hydroxide In water; N,N-dimethyl-formamide at 100℃; for 10h;	81.3%

: 1356397-48-2
5-(4-Cl-phenyl)azaindole

: 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Conditions

Conditions	Yield
With potassium tert-butylate In 1-methyl-pyrrolidin-2-one at 20 - 120℃; for 2h; Product distribution / selectivity;	80%
With potassium tert-butylate In 1-methyl-pyrrolidin-2-one at 20 - 120℃; for 2h;

: 866546-07-8
5-chloro-1H-pyrrolo[2,3-b]pyridine

: 98-80-6
phenylboronic acid

: 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Conditions

Conditions	Yield
With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; caesium carbonate In water; toluene Inert atmosphere; Reflux;	75%

: 1431663-20-5
C14H9ClN2O2

: 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Conditions

Conditions	Yield
With quinoline; copper chromite at 220℃; for 0.2h; Microwave irradiation;	58%

: 2-azido-3-(5-(4-chlorophenyl)pyridine-3-yl)acrylic acid

: 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Conditions

Conditions	Yield
With quinoline; copper chromite at 220℃; for 0.2h; Microwave irradiation;	43%

: 1072-97-5
5-bromo-2-pyridylamine

: 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: sodium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)CH2Cl2; palladium diacetate / 1,4-dioxane; water / 1.5 h / 90 °C 2: trifluoroacetic acid; N-iodo-succinimide / N,N-dimethyl-formamide / 2.5 h / 80 °C 3: lithium hydroxide / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)CH2Cl2 / N,N-dimethyl-formamide / 18 h / 70 °C / Inert atmosphere 4: hydrogenchloride / water / 1 h / 50 °C / Inert atmosphere View Scheme
Multi-step reaction with 4 steps 1: sodium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; palladium diacetate / 1,4-dioxane; water / 1.5 h / 90 °C 2: N-Bromosuccinimide / N,N-dimethyl-formamide / 1 h / 20 °C 3: N,N,N',N'-tetramethylguanidine; copper(l) iodide / bis-triphenylphosphine-palladium(II) chloride / toluene / 2 h / 100 °C / Inert atmosphere 4: potassium tert-butylate / 1-methyl-pyrrolidin-2-one / 2 h / 20 - 120 °C View Scheme
Multi-step reaction with 4 steps 1: sodium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)CH2Cl2; palladium diacetate / 1,4-dioxane; water / 1.5 h / 90 °C 2: N-Bromosuccinimide / N,N-dimethyl-formamide / 1 h / 20 °C 3: lithium hydroxide / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)CH2Cl2 / N,N-dimethyl-formamide / 18 h / 70 °C 4: hydrogenchloride / water / 1 h / 50 °C / Inert atmosphere View Scheme

: 1679-18-1
4-Chlorophenylboronic acid

: 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: sodium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)CH2Cl2; palladium diacetate / 1,4-dioxane; water / 1.5 h / 90 °C 2: trifluoroacetic acid; N-iodo-succinimide / N,N-dimethyl-formamide / 2.5 h / 80 °C 3: lithium hydroxide / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)CH2Cl2 / N,N-dimethyl-formamide / 18 h / 70 °C / Inert atmosphere 4: hydrogenchloride / water / 1 h / 50 °C / Inert atmosphere View Scheme
Multi-step reaction with 4 steps 1: sodium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; palladium diacetate / 1,4-dioxane; water / 1.5 h / 90 °C 2: N-Bromosuccinimide / N,N-dimethyl-formamide / 1 h / 20 °C 3: N,N,N',N'-tetramethylguanidine; copper(l) iodide / bis-triphenylphosphine-palladium(II) chloride / toluene / 2 h / 100 °C / Inert atmosphere 4: potassium tert-butylate / 1-methyl-pyrrolidin-2-one / 2 h / 20 - 120 °C View Scheme
Multi-step reaction with 4 steps 1: sodium carbonate / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)CH2Cl2; palladium diacetate / 1,4-dioxane; water / 1.5 h / 90 °C 2: N-Bromosuccinimide / N,N-dimethyl-formamide / 1 h / 20 °C 3: lithium hydroxide / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)CH2Cl2 / N,N-dimethyl-formamide / 18 h / 70 °C 4: hydrogenchloride / water / 1 h / 50 °C / Inert atmosphere View Scheme

: 84596-08-7
5-(4-chlorophenyl)pyridin-2-ylamine

: 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: trifluoroacetic acid; N-iodo-succinimide / N,N-dimethyl-formamide / 2.5 h / 80 °C 2: lithium hydroxide / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / N,N-dimethyl-formamide / 18 h / 70 °C / Inert atmosphere 3: hydrogenchloride / water / 1 h / 50 °C / Inert atmosphere View Scheme
Multi-step reaction with 3 steps 1: N-Bromosuccinimide / N,N-dimethyl-formamide / 1 h / 20 °C 2: lithium hydroxide / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / N,N-dimethyl-formamide / 18 h / 70 °C 3: hydrogenchloride / water / 1 h / 50 °C / Inert atmosphere View Scheme
Multi-step reaction with 3 steps 1: trifluoroacetic acid; N-iodo-succinimide / N,N-dimethyl-formamide / 2.5 h / 80 °C 2: lithium hydroxide / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane; water / 24 h / 80 °C 3: hydrogenchloride / water / 1 h / 50 °C / Inert atmosphere View Scheme

: 911113-60-5
C11H8BrClN2

: 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: lithium hydroxide / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / N,N-dimethyl-formamide / 18 h / 70 °C 2: hydrogenchloride / water / 1 h / 50 °C / Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: N,N,N',N'-tetramethylguanidine; copper(l) iodide / bis-triphenylphosphine-palladium(II) chloride / toluene / 2 h / 100 °C / Inert atmosphere 2: potassium tert-butylate / 1-methyl-pyrrolidin-2-one / 2 h / 20 - 120 °C View Scheme
Multi-step reaction with 2 steps 1: N,N,N',N'-tetramethylguanidine / copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / toluene / 2 h / 100 °C / Inert atmosphere 2: potassium tert-butylate / 1-methyl-pyrrolidin-2-one / 2 h / 20 - 120 °C View Scheme
Multi-step reaction with 2 steps 1: lithium hydroxide / dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / N,N-dimethyl-formamide / 18 h / 70 °C 2: hydrogenchloride / N,N-dimethyl-formamide; water / 1 h / 50 °C View Scheme

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Specification

The 5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine, with the CAS registry number 918516-27-5, is also known as 1H-Pyrrolo[2,3-b]pyridine, 5-(4-chlorophenyl)-. This chemical's molecular formula is C₁₃H₉ClN₂ and molecular weight is 228.68. What's more, its systematic name is 5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine.

Physical properties of 5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine are: (1)ACD/LogP: 4.03±0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 659.06; (6)ACD/BCF (pH 7.4): 684.05; (7)ACD/KOC (pH 5.5): 3587.03; (8)ACD/KOC (pH 7.4): 3723.04; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 28.68 Å²; (13)Index of Refraction: 1.693; (14)Molar Refractivity: 66.1±0.3 cm³; (15)Molar Volume: 172.3±3.0 cm³; (16)Polarizability: 26.2±0.5×10^-24cm³; (17)Surface Tension: 57.3±3.0 dyne/cm; (18)Density: 1.3±0.1 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1c2cc3cc[nH]c3nc2)Cl
(2)Std. InChI: InChI=1S/C13H9ClN2/c14-12-3-1-9(2-4-12)11-7-10-5-6-15-13(10)16-8-11/h1-8H,(H,15,16)
(3)Std. InChIKey: AIRHBAXIGSQPNX-UHFFFAOYSA-N