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| CAS No.: | 1912-42-1 |
|---|---|
| Name: | 1H-pyrrolo(2,3-b)pyridine-3-acetic acid |
| Molecular Structure: | |
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| Formula: | C9H8N2O2 |
| Molecular Weight: | 176.175 |
| Synonyms: | (1H-Pyrrolo[2,3-b]pyridin-3-yl)aceticacid;7-Azaindole-3-acetic acid; |
| Density: | 1.437 g/cm3 |
| Melting Point: | 214.5-215.0 °C (decomp) |
| Boiling Point: | 436.9 °C at 760 mmHg |
| Flash Point: | 218.1 °C |
| PSA: | 65.98000 |
| LogP: | 1.58010 |
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Specification
The 1H-Pyrrolo[2, 3-b]pyridine-3-aceticacid, with the CAS registry number 1912-42-1, is also known as 1H-pyrrolo[2, 3-b]pyridin-3-ylacetic acid. This chemical's molecular formula is C9H8N2O2 and molecular weight is 176.172. What's more, its IUPAC name is 2-(1H-pyrrolo[2, 3-b]pyridin-3-yl)acetic acid.
Physical properties about 1H-Pyrrolo[2, 3-b]pyridine-3-aceticacid are: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 65.98 Å2; (7)Index of Refraction: 1.707; (8)Molar Refractivity: 47.73 cm3; (9)Molar Volume: 122.5 cm3; (10)Polarizability: 18.92×10-24 cm3; (11)Surface Tension: 77.2 dyne/cm; (12)Density: 1.437 g/cm3; (13)Flash Point: 218.1 °C; (14)Enthalpy of Vaporization: 73.09 kJ/mol; (15)Boiling Point: 436.9 °C at 760 mmHg; (16)Vapour Pressure: 2.08E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)Cc2cnc1ncccc12
(2) InChI: InChI=1/C9H8N2O2/c12-8(13)4-6-5-11-9-7(6)2-1-3-10-9/h1-3,5H,4H2,(H,10,11)(H,12,13)
(3) InChIKey: NQHGQOVKJGGLKE-UHFFFAOYAE