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

• ChemBase ID: 800679
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: O(C(=O)c1ccc(nc1CBr)OC)C
• Canonical SMILES: COc1ccc(c(n1)CBr)C(=O)OC
• InChI: InChI=1S/C9H10BrNO3/c1-13-8-4-3-6(9(12)14-2)7(5-10)11-8/h3-4H,5H2,1-2H3
• InChIKey: ZRMUVQCISDPWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0500436
• LogD (pH = 7.4): 2.0500457
• Log P: 2.050046
• Molar Refractivity: 55.0313 cm^3
• Polarizability: 21.104937 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%