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

• ChemBase ID: 800690
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: n1c(c(ccc1OC)CBr)C(=O)OC
• Canonical SMILES: COc1ccc(c(n1)C(=O)OC)CBr
• InChI: InChI=1S/C9H10BrNO3/c1-13-7-4-3-6(5-10)8(11-7)9(12)14-2/h3-4H,5H2,1-2H3
• InChIKey: VCJOROCBOZFNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1544235
• LogD (pH = 7.4): 2.1544242
• Log P: 2.1544242
• Molar Refractivity: 55.1815 cm^3
• Polarizability: 21.109344 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%