methyl 2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carboxylate

• ChemBase ID: 43372
• Molecular Formular: C15H11BrN2O2
• Molecular Mass: 331.16404
• Monoisotopic Mass: 330.0003896
• SMILES: c12nc(cn2cccc1C(=O)OC)c1ccc(cc1)Br
• Canonical SMILES: COC(=O)c1cccn2c1nc(c2)c1ccc(cc1)Br
• InChI: InChI=1S/C15H11BrN2O2/c1-20-15(19)12-3-2-8-18-9-13(17-14(12)18)10-4-6-11(16)7-5-10/h2-9H,1H3
• InChIKey: LTPZYWPWIVOXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carboxylate
• IUPAC Traditional name: methyl 2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carboxylate
• Synonyms: Methyl 2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carboxylate

Database IDs

• CAS Number: 133427-41-5
• MDL Number: MFCD08444011
• PubChem SID: 162048135
• PubChem CID: 18526104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.542851
• LogD (pH = 7.4): 3.5645702
• Log P: 3.5648546
• Molar Refractivity: 80.3487 cm^3
• Polarizability: 31.370583 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%