3H-imidazo[4,5-b]pyridine-7-carboxylic acid

• ChemBase ID: 113991
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(c2nc[nH]c2ncc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc2c1nc[nH]2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)4-1-2-8-6-5(4)9-3-10-6/h1-3H,(H,11,12)(H,8,9,10)
• InChIKey: CEZJOKOKGRAPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-imidazo[4,5-b]pyridine-7-carboxylic acid
• IUPAC Traditional name: 3H-imidazo[4,5-b]pyridine-7-carboxylic acid
• Synonyms: 3H-Imidazo[4,5-b]pyridine-7-carboxylic acid

Database IDs

• CAS Number: 78316-08-2
• MDL Number: MFCD05723323
• PubChem SID: 162100582
• PubChem CID: 3433733

CALCULATED PROPERTIES

• Acid pKa: 3.6199803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9692633
• LogD (pH = 7.4): -3.3213024
• Log P: -0.2047049
• Molar Refractivity: 40.0204 cm^3
• Polarizability: 15.478853 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.13853
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%; 95+%