ethyl 6-bromo-2-methylpyridine-3-carboxylate

• ChemBase ID: 814092
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O(C(=O)c1ccc(nc1C)Br)CC
• Canonical SMILES: Cc1nc(Br)ccc1C(=O)OCC
• InChI: InChI=1S/C9H10BrNO2/c1-3-13-9(12)7-4-5-8(10)11-6(7)2/h4-5H,3H2,1-2H3
• InChIKey: LKSLXVLEXKSTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-2-methylpyridine-3-carboxylate
• Synonyms: ethyl 6-bromo-2-methylnicotinate

Database IDs

• CAS Number: 1196145-86-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2214975
• LogD (pH = 7.4): 2.221503
• Log P: 2.221503
• Molar Refractivity: 53.7315 cm^3
• Polarizability: 20.413239 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%