methyl 3-bromoimidazo[1,2-a]pyridine-7-carboxylate

• ChemBase ID: 89635
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: O=C(c1cc2ncc(n2cc1)Br)OC
• Canonical SMILES: COC(=O)c1ccn2c(c1)ncc2Br
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6/h2-5H,1H3
• InChIKey: VFFFBWRUZMAHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromoimidazo[1,2-a]pyridine-7-carboxylate
• IUPAC Traditional name: methyl 3-bromoimidazo[1,2-a]pyridine-7-carboxylate
• Synonyms: 3-Bromoimidazo[1,2-a]pyridine-7-carboxylic acid methyl ester; Methyl 3-bromoimidazo[1,2-a]pyridine-7-carboxylate; 3-Bromo-7-(methoxycarbonyl)imidazo[1,2-a]pyridine; Methyl 3-bromoimidazo[1,2-a]pyridine-7-carboxylate

Database IDs

• CAS Number: 342613-63-2
• MDL Number: MFCD10566741
• PubChem SID: 162076500
• PubChem CID: 45790121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1117681
• LogD (pH = 7.4): 1.2303399
• Log P: 1.2321345
• Molar Refractivity: 55.3665 cm^3
• Polarizability: 20.71104 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-157°C; 156-157°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%