methyl 3-(bromomethyl)pyridine-4-carboxylate

• ChemBase ID: 802758
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: n1cc(c(cc1)C(=O)OC)CBr
• Canonical SMILES: COC(=O)c1ccncc1CBr
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)7-2-3-10-5-6(7)4-9/h2-3,5H,4H2,1H3
• InChIKey: LOOCRFUNMHYTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-(bromomethyl)pyridine-4-carboxylate
• Synonyms: 3-(BROMOMETHYL)-PYRIDINE-4-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 116986-10-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5297637
• LogD (pH = 7.4): 1.5317621
• Log P: 1.5317878
• Molar Refractivity: 48.7768 cm^3
• Polarizability: 18.535244 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%