methyl 5-(bromomethyl)pyridine-2-carboxylate

• ChemBase ID: 810568
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: n1c(ccc(c1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cn1)CBr
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)7-3-2-6(4-9)5-10-7/h2-3,5H,4H2,1H3
• InChIKey: SIMKVUKTEMRUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(bromomethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(bromomethyl)pyridine-2-carboxylate
• Synonyms: METHYL-5-BROMOMETHYLPYRIDINE-2-CARBOXYLATE

Database IDs

• CAS Number: 55876-84-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7175325
• LogD (pH = 7.4): 1.7176367
• Log P: 1.717638
• Molar Refractivity: 48.4048 cm^3
• Polarizability: 18.54031 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%