methyl 2-bromo-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase ID: 64887
• Molecular Formular: C9H8BrN3O2
• Molecular Mass: 270.08272
• Monoisotopic Mass: 268.97998851
• SMILES: c1(cnc2c(c1)nc(n2C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2C)Br
• InChI: InChI=1S/C9H8BrN3O2/c1-13-7-6(12-9(13)10)3-5(4-11-7)8(14)15-2/h3-4H,1-2H3
• InChIKey: DYRODOOKNCCFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 2-bromo-3-methylimidazo[4,5-b]pyridine-6-carboxylate
• Synonyms: Methyl 2-bromo-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate

Database IDs

• CAS Number: 1187830-49-4
• MDL Number: MFCD11973820
• PubChem SID: 162030626
• PubChem CID: 46839988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7005103
• LogD (pH = 7.4): 1.7005137
• Log P: 1.7005137
• Molar Refractivity: 57.311 cm^3
• Polarizability: 22.320866 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%