1H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 63350
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [nH]1c2c(c(C(=O)O)ncc2)nc1
• Canonical SMILES: OC(=O)c1nccc2c1nc[nH]2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)(H,11,12)
• InChIKey: MYYGVHLIIVDANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 3H-Imidazo[4,5-c]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 933728-33-7
• MDL Number: MFCD18803553
• PubChem SID: 162029089
• PubChem CID: 45120670

CALCULATED PROPERTIES

• Acid pKa: -1.0281501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5409735
• LogD (pH = 7.4): -2.1225977
• Log P: -1.5497085
• Molar Refractivity: 39.6958 cm^3
• Polarizability: 16.119871 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

Product Information

• Purity: >95%