methyl 3-(bromomethyl)pyridine-2-carboxylate

• ChemBase ID: 810569
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: n1c(c(ccc1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1ncccc1CBr
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)7-6(5-9)3-2-4-10-7/h2-4H,5H2,1H3
• InChIKey: NPIDZOQTBRDJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116986-09-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7175086
• LogD (pH = 7.4): 1.7176363
• Log P: 1.717638
• Molar Refractivity: 48.4048 cm^3
• Polarizability: 18.540537 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%