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

• ChemBase ID: 800684
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: O(C(=O)c1cc(cnc1CBr)OC)C
• Canonical SMILES: COc1cnc(c(c1)C(=O)OC)CBr
• InChI: InChI=1S/C9H10BrNO3/c1-13-6-3-7(9(12)14-2)8(4-10)11-5-6/h3,5H,4H2,1-2H3
• InChIKey: FEUZNYDLBXLKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-5-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(bromomethyl)-5-methoxypyridine-3-carboxylate
• Synonyms: METHYL 2-(BROMOMETHYL)-5-METHOXYNICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4554341
• LogD (pH = 7.4): 1.4555864
• Log P: 1.4555883
• Molar Refractivity: 54.7178 cm^3
• Polarizability: 21.102985 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%