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

• ChemBase ID: 800673
• Molecular Formular: C8H7BrClNO2
• Molecular Mass: 264.50368
• Monoisotopic Mass: 262.93486815
• SMILES: O(C(=O)c1c(c(ncc1)Cl)CBr)C
• Canonical SMILES: COC(=O)c1ccnc(c1CBr)Cl
• InChI: InChI=1S/C8H7BrClNO2/c1-13-8(12)5-2-3-11-7(10)6(5)4-9/h2-3H,4H2,1H3
• InChIKey: IYMDWPOHHSIKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3560092
• LogD (pH = 7.4): 2.3560095
• Log P: 2.3560095
• Molar Refractivity: 54.6429 cm^3
• Polarizability: 20.586142 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%