methyl 3-(bromomethyl)-2-methoxypyridine-4-carboxylate

• ChemBase ID: 800674
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: O(C(=O)c1c(c(ncc1)OC)CBr)C
• Canonical SMILES: COC(=O)c1ccnc(c1CBr)OC
• InChI: InChI=1S/C9H10BrNO3/c1-13-8-7(5-10)6(3-4-11-8)9(12)14-2/h3-4H,5H2,1-2H3
• InChIKey: QTOXXPAOYUWFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-2-methoxypyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-(bromomethyl)-2-methoxypyridine-4-carboxylate
• Synonyms: METHYL 3-(BROMOMETHYL)-2-METHOXYISONICOTINATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9685541
• LogD (pH = 7.4): 1.9685737
• Log P: 1.9685739
• Molar Refractivity: 55.5535 cm^3
• Polarizability: 21.104235 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%