ethyl 2-bromo-4-methylpyridine-3-carboxylate

• ChemBase ID: 53876
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c1(c(nccc1C)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)ccnc1Br
• InChI: InChI=1S/C9H10BrNO2/c1-3-13-9(12)7-6(2)4-5-11-8(7)10/h4-5H,3H2,1-2H3
• InChIKey: DACPMMXAXKJTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-4-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-4-methylpyridine-3-carboxylate
• Synonyms: 2-Bromo-4-methyl-nicotinic acid ethyl ester

Database IDs

• MDL Number: MFCD16610942
• PubChem SID: 162058639
• PubChem CID: 14080996

CALCULATED PROPERTIES

• Molar Refractivity: 54.1812 cm^3
• Polarizability: 20.414717 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6035473
• LogD (pH = 7.4): 2.6035542
• Log P: 2.6035542

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%