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

• ChemBase ID: 795923
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: n1c(c(c(cc1)Br)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(Br)ccnc1C
• InChI: InChI=1S/C9H10BrNO2/c1-3-13-9(12)8-6(2)11-5-4-7(8)10/h4-5H,3H2,1-2H3
• InChIKey: YLQWMYIZFWWUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-2-methylpyridine-3-carboxylate
• Synonyms: 3-Pyridinecarboxylic acid, 4-bromo-2-methyl-, ethyl ester; 4-BROMO-2-METHYL-NICOTINIC ACID ETHYL ESTER

Database IDs

• CAS Number: 1256818-41-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0139558
• LogD (pH = 7.4): 2.0159554
• Log P: 2.0159812
• Molar Refractivity: 52.8893 cm^3
• Polarizability: 20.363556 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%