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

• ChemBase ID: 113990
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: n1c2[nH]cnc2ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)[nH]cn2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-2-1-4-6(10-5)9-3-8-4/h1-3H,(H,11,12)(H,8,9,10)
• InChIKey: NRVIZYWYHXROKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019108-05-4
• MDL Number: MFCD09863858
• PubChem SID: 162099428
• PubChem CID: 21818978

CALCULATED PROPERTIES

• Acid pKa: 3.7997482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3865927
• LogD (pH = 7.4): -2.8682787
• Log P: 0.22087052
• Molar Refractivity: 39.6484 cm^3
• Polarizability: 15.4778185 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.10153
• Hydrophobicity(logP): 1.039

Product Information

• Purity: 95%; 95+%