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

• ChemBase ID: 70154
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: [nH]1c(cc2cnccc12)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ccnc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)7-3-5-4-9-2-1-6(5)10-7/h1-4,10H,(H,11,12)
• InChIKey: ANFOMGVCGLRXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 800401-65-4
• MDL Number: MFCD09743299
• PubChem SID: 162035879
• PubChem CID: 17608812

CALCULATED PROPERTIES

• Acid pKa: 3.2569132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78176206
• LogD (pH = 7.4): -0.8406653
• Log P: -0.7846149
• Molar Refractivity: 42.1213 cm^3
• Polarizability: 16.976103 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%