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Basic Information
CAS No.: 479553-01-0
Name: 1H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 479553-01-0 (1H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID)
Formula: C8H6N2O2
Molecular Weight: 162.148
Synonyms: 7-Azaindole-4-carboxylic acid;Acide 1H-pyrrolo[2,3-b]pyridine-4-carboxylique;
Density: 1.507 g/cm3
Melting Point: >330℃
Hazard Symbols: IrritantXi
Risk Codes: 36
Safety: 26-24/25
PSA: 65.98000
LogP: 1.26110
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Specification

The systematic name of 1H-Pyrrolo[2,3-beta]pyridine-4-carboxylic acid is 1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid. With the CAS registry number 479553-01-0, it is also named as 7-Azaindole-4-carboxylic acid. In addition, its molecular formula is C8H6N2O2 and its molecular weight is 162.14. 

The other characteristics of 1H-Pyrrolo[2,3-beta]pyridine-4-carboxylic acid can be summarized as: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)H bond acceptors: 4; (8)H bond donors: 2; (9)Freely Rotating Bonds: 1; (10)Nominal mass: 162; (11)Average mass: 162.1454; (12)Monoisotopic mass: 162.042927; (13)Polar Surface Area: 65.98 Å2; (14)Index of Refraction: 1.743; (15)Molar Refractivity: 43.55 cm3; (16)Molar Volume: 107.625 cm3; (17)Polarizability: 17.265×10-24cm3; (18)Surface Tension: 85.206 dyne/cm; (19)Density: 1.507 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES:OC(=O)c1ccnc2nccc12
(2)InChI:InChI=1/C8H6N2O2/c11-8(12)6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)(H,11,12)
(3)InChIKey:HPPPHDPVSYYWCH-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C8H6N2O2/c11-8(12)6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)(H,11,12)
(5)Std. InChIKey:HPPPHDPVSYYWCH-UHFFFAOYSA-N