methyl 5-bromoimidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 64471
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: n12c(nc(c1)C(=O)OC)cccc2Br
• Canonical SMILES: COC(=O)c1cn2c(n1)cccc2Br
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)6-5-12-7(10)3-2-4-8(12)11-6/h2-5H,1H3
• InChIKey: CKKPLEFSWHGVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromoimidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromoimidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: 5-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 1092351-65-9
• MDL Number: MFCD11109379
• PubChem SID: 162030210
• PubChem CID: 37818625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4087627
• LogD (pH = 7.4): 1.4178674
• Log P: 1.4179848
• Molar Refractivity: 54.9945 cm^3
• Polarizability: 20.71347 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%