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Cas Database |
| Name |
5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine |
EINECS | N/A |
| CAS No. | 918516-27-5 | Density | 1.3±0.1 g/cm3 |
| PSA | 28.68000 | LogP | 3.88330 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C13H9ClN2 | Boiling Point | N/A |
| Molecular Weight | 228.681 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine; 5-(4-chlorophenyl)-1h-pyrrolo(2,3-b)pyridine |
Article Data | 14 |
5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine 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 | 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% |
- 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine
| 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 | 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 | 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 | Yield |
|---|---|
| With quinoline; copper chromite at 220℃; for 0.2h; Microwave irradiation; | 58% |
- 918516-27-5
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine
| 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 | 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 | 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 | 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 | 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 |
5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine 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
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