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

• ChemBase ID: 113913
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c1(c2c([nH]cn2)ncc1Br)C(=O)O
• Canonical SMILES: OC(=O)c1c(Br)cnc2c1nc[nH]2
• InChI: InChI=1S/C7H4BrN3O2/c8-3-1-9-6-5(10-2-11-6)4(3)7(12)13/h1-2H,(H,12,13)(H,9,10,11)
• InChIKey: FMUPBLXDBFTANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3H-imidazo[4,5-b]pyridine-7-carboxylic acid
• IUPAC Traditional name: 6-bromo-3H-imidazo[4,5-b]pyridine-7-carboxylic acid
• Synonyms: 6-Bromo-3H-imidazo[4,5-b]pyridine-7-carboxylic acid

Database IDs

• MDL Number: MFCD04971952
• PubChem SID: 162098788
• PubChem CID: 2050130

CALCULATED PROPERTIES

• Acid pKa: 3.5378864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2922444
• LogD (pH = 7.4): -2.5771406
• Log P: 0.5359478
• Molar Refractivity: 47.6432 cm^3
• Polarizability: 18.488153 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.93353

Product Information

• Purity: 95+%