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

• ChemBase ID: 292451
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: CCOC(=O)c1c(Br)ncc(C)c1
• Canonical SMILES: CCOC(=O)c1cc(C)cnc1Br
• InChI: InChI=1S/C9H10BrNO2/c1-3-13-9(12)7-4-6(2)5-11-8(7)10/h4-5H,3H2,1-2H3
• InChIKey: PKLWSPZTPMXMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-5-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-5-methylpyridine-3-carboxylate
• Synonyms: Ethyl 2-bromo-5-methylnicotinate

Database IDs

• CAS Number: 65996-16-9
• PubChem SID: 180677982
• PubChem CID: 12919731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6035523
• LogD (pH = 7.4): 2.6035542
• Log P: 2.6035542
• Molar Refractivity: 54.1812 cm^3
• Polarizability: 20.415369 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%