ethyl 5-bromo-2-methylpyridine-3-carboxylate

• ChemBase ID: 288212
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O=C(OCC)c1c(C)ncc(Br)c1
• Canonical SMILES: Cc1ncc(cc1C(=O)OCC)Br
• InChI: InChI=1S/C9H10BrNO2/c1-3-13-9(12)8-4-7(10)5-11-6(8)2/h4-5H,3H2,1-2H3
• InChIKey: QVKPPFGWQMCQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-2-methylpyridine-3-carboxylate
• Synonyms: Ethyl 5-bromo-2-methylnicotinate; 5-bromo-2-methyl-nicotinic acid ethyl ester

Database IDs

• CAS Number: 129477-21-0
• PubChem SID: 180673743
• PubChem CID: 15077476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0155222
• LogD (pH = 7.4): 2.0159752
• Log P: 2.0159812
• Molar Refractivity: 52.8893 cm^3
• Polarizability: 20.364904 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%