1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

• ChemBase ID: 292700
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: OC(=O)c1cc2c([nH]cc2)cn1
• Canonical SMILES: OC(=O)c1cc2cc[nH]c2cn1
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-3-5-1-2-9-7(5)4-10-6/h1-4,9H,(H,11,12)
• InChIKey: GMCCMHXRFLJCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
• Synonyms: 1H-Pyrrolo[2,3-c]pyridine-5-carboxylic acid

Database IDs

• CAS Number: 130473-27-7
• PubChem SID: 180678231
• PubChem CID: 14644284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74713355
• LogD (pH = 7.4): -2.1102808
• Log P: -0.5347918
• Molar Refractivity: 41.8718 cm^3
• Polarizability: 16.980715 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.3833755

PROPERTIES

Product Information

• Purity: 95+%