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

• ChemBase ID: 89122
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1ccc2c(c1)[nH]c(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cncc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-3-5-1-2-9-4-7(5)10-6/h1-4,10H,(H,11,12)
• InChIKey: PWWYFIZEQHFRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24334-20-1
• MDL Number: MFCD11506121
• PubChem SID: 162076006
• PubChem CID: 21819002

CALCULATED PROPERTIES

• Acid pKa: 3.0792418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9747902
• LogD (pH = 7.4): -2.432688
• Log P: -0.707459
• Molar Refractivity: 42.1213 cm^3
• Polarizability: 16.979269 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%