1H-pyrrolo[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 289286
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: O=C(c1c[nH]c2c1ccnc2)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1ccnc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-3-10-7-4-9-2-1-5(6)7/h1-4,10H,(H,11,12)
• InChIKey: UZICFJZCPFIGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1H-pyrrolo[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 1H-Pyrrolo[2,3-c]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 67058-74-6
• MDL Number: MFCD11845479
• PubChem SID: 180674817
• PubChem CID: 12410853

CALCULATED PROPERTIES

• Acid pKa: 2.9449341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0608915
• LogD (pH = 7.4): -2.5937686
• Log P: -0.5923598
• Molar Refractivity: 42.2438 cm^3
• Polarizability: 16.97892 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%