methyl 8-bromoimidazo[1,2-a]pyridine-6-carboxylate

• ChemBase ID: 63445
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: COC(=O)c1cn2ccnc2c(Br)c1
• Canonical SMILES: COC(=O)c1cc(Br)c2n(c1)ccn2
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)6-4-7(10)8-11-2-3-12(8)5-6/h2-5H,1H3
• InChIKey: VTHOGJZDIFHAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-bromoimidazo[1,2-a]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 8-bromoimidazo[1,2-a]pyridine-6-carboxylate
• Synonyms: Methyl 8-bromo-imidazo[1,2-a]pyridine-6-carboxylate

Database IDs

• CAS Number: 1234616-08-0
• MDL Number: MFCD17016026
• PubChem SID: 162029184
• PubChem CID: 57415881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3756382
• LogD (pH = 7.4): 1.5293236
• Log P: 1.531779
• Molar Refractivity: 55.5845 cm^3
• Polarizability: 20.67453 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: >95%