methyl 2-(bromomethyl)pyridine-3-carboxylate

• ChemBase ID: 801245
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O(C(=O)c1cccnc1CBr)C
• Canonical SMILES: COC(=O)c1cccnc1CBr
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)6-3-2-4-10-7(6)5-9/h2-4H,5H2,1H3
• InChIKey: RPWHKHJDHYAYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(bromomethyl)pyridine-3-carboxylate
• Synonyms: METHYL 2-(BROMOMETHYL)NICOTINATE

Database IDs

• CAS Number: 116986-08-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6129175
• LogD (pH = 7.4): 1.6132553
• Log P: 1.6132596
• Molar Refractivity: 48.2546 cm^3
• Polarizability: 18.536625 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%