methyl 2-(bromomethyl)-6-methylpyridine-3-carboxylate

• ChemBase ID: 800680
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O(C(=O)c1ccc(nc1CBr)C)C
• Canonical SMILES: COC(=O)c1ccc(nc1CBr)C
• InChI: InChI=1S/C9H10BrNO2/c1-6-3-4-7(9(12)13-2)8(5-10)11-6/h3-4H,5H2,1-2H3
• InChIKey: CHRTWFUQFIPXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(bromomethyl)-6-methylpyridine-3-carboxylate
• Synonyms: METHYL 2-(BROMOMETHYL)-6-METHYLNICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7425208
• LogD (pH = 7.4): 1.7446032
• Log P: 1.7446297
• Molar Refractivity: 52.8461 cm^3
• Polarizability: 20.27036 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%