methyl 5-(bromomethyl)-2-methylpyridine-4-carboxylate

• ChemBase ID: 800672
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O(C(=O)c1cc(ncc1CBr)C)C
• Canonical SMILES: COC(=O)c1cc(C)ncc1CBr
• InChI: InChI=1S/C9H10BrNO2/c1-6-3-8(9(12)13-2)7(4-10)5-11-6/h3,5H,4H2,1-2H3
• InChIKey: XLEZRGZMEDLAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(bromomethyl)-2-methylpyridine-4-carboxylate
• IUPAC Traditional name: methyl 5-(bromomethyl)-2-methylpyridine-4-carboxylate
• Synonyms: METHYL 5-(BROMOMETHYL)-2-METHYLISONICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6527886
• LogD (pH = 7.4): 1.6630256
• Log P: 1.6631578
• Molar Refractivity: 53.3683 cm^3
• Polarizability: 20.269154 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%