3H-imidazo[4,5-b]pyridine-2-carboxylic acid

• ChemBase ID: 60442
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1([nH]c2c(n1)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2c([nH]1)nccc2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)6-9-4-2-1-3-8-5(4)10-6/h1-3H,(H,11,12)(H,8,9,10)
• InChIKey: BIQRPLMAKJWHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-imidazo[4,5-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3H-imidazo[4,5-b]pyridine-2-carboxylic acid
• Synonyms: 3H-Imidazo[4,5-b]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 97640-15-8
• MDL Number: MFCD20502888; MFCD05721719
• PubChem SID: 162026183
• PubChem CID: 22610019

CALCULATED PROPERTIES

• Acid pKa: 3.3304427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8064266
• LogD (pH = 7.4): -2.9912903
• Log P: 0.4444214
• Molar Refractivity: 39.4976 cm^3
• Polarizability: 15.484347 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false