methyl 6-(bromomethyl)pyridine-2-carboxylate

• ChemBase ID: 294229
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O=C(OC)c1nc(CBr)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CBr
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)7-4-2-3-6(5-9)10-7/h2-4H,5H2,1H3
• InChIKey: GLLACFRFEBEMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(bromomethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-(bromomethyl)pyridine-2-carboxylate
• Synonyms: Methyl 6-(bromomethyl)picolinate

Database IDs

• CAS Number: 146462-25-1
• PubChem SID: 180679760
• PubChem CID: 21471714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7990799
• LogD (pH = 7.4): 1.7991096
• Log P: 1.7991099
• Molar Refractivity: 47.8826 cm^3
• Polarizability: 18.541718 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%