methyl 7-bromoimidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 64812
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1(ccn2c(c1)nc(c2)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cn2c(n1)cc(cc2)Br
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)7-5-12-3-2-6(10)4-8(12)11-7/h2-5H,1H3
• InChIKey: UJDPPXFYVNORQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-bromoimidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 7-bromoimidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: 7-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 1170024-19-7
• MDL Number: MFCD12026323
• PubChem SID: 162030551
• PubChem CID: 44118311

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7100462
• LogD (pH = 7.4): 1.717533
• Log P: 1.7176293
• Molar Refractivity: 55.2125 cm^3
• Polarizability: 20.671104 Å^3
• Polar Surface Area: 43.6 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%