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

• ChemBase ID: 113914
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c1(nc2[nH]cnc2cc1Br)C(=O)O
• Canonical SMILES: OC(=O)c1nc2[nH]cnc2cc1Br
• InChI: InChI=1S/C7H4BrN3O2/c8-3-1-4-6(10-2-9-4)11-5(3)7(12)13/h1-2H,(H,12,13)(H,9,10,11)
• InChIKey: RWJWYIKTECICMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971953
• PubChem SID: 162100183
• PubChem CID: 2050131

CALCULATED PROPERTIES

• Acid pKa: 3.574604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91824263
• LogD (pH = 7.4): -2.1941404
• Log P: 0.87482345
• Molar Refractivity: 47.2712 cm^3
• Polarizability: 18.487164 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.93453

Product Information

• Purity: 95+%