methyl 3-(bromomethyl)-5-methylpyridine-2-carboxylate

• ChemBase ID: 800698
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: n1c(c(cc(c1)C)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1CBr)C
• InChI: InChI=1S/C9H10BrNO2/c1-6-3-7(4-10)8(11-5-6)9(12)13-2/h3,5H,4H2,1-2H3
• InChIKey: GSNMAPIXADZILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-5-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(bromomethyl)-5-methylpyridine-2-carboxylate
• Synonyms: METHYL 3-(BROMOMETHYL)-5-METHYLPYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2307098
• LogD (pH = 7.4): 2.231055
• Log P: 2.2310593
• Molar Refractivity: 53.446 cm^3
• Polarizability: 20.274256 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%