methyl 4-bromo-3-methylpyridine-2-carboxylate

• ChemBase ID: 795917
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O(C(=O)c1c(c(ccn1)Br)C)C
• Canonical SMILES: Cc1c(nccc1Br)C(=O)OC
• InChI: InChI=1S/C8H8BrNO2/c1-5-6(9)3-4-10-7(5)8(11)12-2/h3-4H,1-2H3
• InChIKey: JXKFMCPXAPWMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-3-methylpyridine-2-carboxylate
• Synonyms: methyl 4-bromo-3-methylpicolinate

Database IDs

• CAS Number: 1266378-71-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2270143
• LogD (pH = 7.4): 2.227074
• Log P: 2.2270746
• Molar Refractivity: 48.2184 cm^3
• Polarizability: 18.56475 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%