1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid

• ChemBase ID: 289791
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: O=C(c1cc2[nH]ccc2cn1)O
• Canonical SMILES: OC(=O)c1ncc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)7-3-6-5(4-10-7)1-2-9-6/h1-4,9H,(H,11,12)
• InChIKey: NIAARPKVLGAVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1H-pyrrolo[3,2-c]pyridine-6-carboxylic acid
• Synonyms: 1H-Pyrrolo[3,2-c]pyridine-6-carboxylic acid

Database IDs

• CAS Number: 1082040-99-0
• PubChem SID: 180675322
• PubChem CID: 22633100

CALCULATED PROPERTIES

• Molar Refractivity: 41.8718 cm^3
• Polarizability: 16.976915 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.0417606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78291297
• LogD (pH = 7.4): -0.7990036
• Log P: -0.7827473

PROPERTIES

Product Information

• Purity: 95+%