3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 244734
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(C(=O)O)cc2c([nH]cn2)nc1
• Canonical SMILES: OC(=O)c1cc2nc[nH]c2nc1
• InChI: InChI=1S/C7H5N3O2/c11-7(12)4-1-5-6(8-2-4)10-3-9-5/h1-3H,(H,11,12)(H,8,9,10)
• InChIKey: ZOESYPWVCKOZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 3H-imidazo[4,5-b]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD06254751
• PubChem SID: 164300644
• PubChem CID: 4738551

CALCULATED PROPERTIES

• Acid pKa: 3.8303363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6461159
• LogD (pH = 7.4): -3.2002306
• Log P: -0.15185995
• Molar Refractivity: 40.0204 cm^3
• Polarizability: 15.473491 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%