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

• ChemBase ID: 800677
• Molecular Formular: C8H7BrClNO2
• Molecular Mass: 264.50368
• Monoisotopic Mass: 262.93486815
• SMILES: O(C(=O)c1ccc(nc1CBr)Cl)C
• Canonical SMILES: COC(=O)c1ccc(nc1CBr)Cl
• InChI: InChI=1S/C8H7BrClNO2/c1-13-8(12)5-2-3-7(10)11-6(5)4-9/h2-3H,4H2,1H3
• InChIKey: UFENIPHKPHMIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4374814
• LogD (pH = 7.4): 2.4374814
• Log P: 2.4374814
• Molar Refractivity: 54.1207 cm^3
• Polarizability: 20.586884 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%