methyl 6-bromo-2-methylpyridine-3-carboxylate

• ChemBase ID: 242861
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(c(nc(cc1)Br)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1C)Br
• InChI: InChI=1S/C8H8BrNO2/c1-5-6(8(11)12-2)3-4-7(9)10-5/h3-4H,1-2H3
• InChIKey: HXSAAJMOCIAPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-bromo-2-methylpyridine-3-carboxylate
• Synonyms: methyl 6-bromo-2-methylpyridine-3-carboxylate

Database IDs

• MDL Number: MFCD16611593
• PubChem SID: 164298771
• PubChem CID: 71691566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8646895
• LogD (pH = 7.4): 1.8646951
• Log P: 1.8646952
• Molar Refractivity: 48.9829 cm^3
• Polarizability: 18.609932 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%