methyl 4-bromo-6-methylpyridine-2-carboxylate

• ChemBase ID: 807214
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: n1c(cc(cc1C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(n1)C
• InChI: InChI=1S/C8H8BrNO2/c1-5-3-6(9)4-7(10-5)8(11)12-2/h3-4H,1-2H3
• InChIKey: MIZVHGOWTACURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-6-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-6-methylpyridine-2-carboxylate
• Synonyms: 4-BROMO-6-METHYL-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 886372-47-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8449252
• LogD (pH = 7.4): 1.8450222
• Log P: 1.8450235
• Molar Refractivity: 47.7687 cm^3
• Polarizability: 18.562864 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%