methyl 5-bromo-6-methylpyridine-2-carboxylate

• ChemBase ID: 292031
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O=C(OC)c1nc(C)c(Br)cc1
• Canonical SMILES: Cc1nc(ccc1Br)C(=O)OC
• InChI: InChI=1S/C8H8BrNO2/c1-5-6(9)3-4-7(10-5)8(11)12-2/h3-4H,1-2H3
• InChIKey: IZHGDXUQVBDEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-6-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-methylpyridine-2-carboxylate
• Synonyms: Methyl 5-bromo-6-methylpicolinate

Database IDs

• CAS Number: 1215860-20-0
• MDL Number: MFCD09753045
• PubChem SID: 180677562
• PubChem CID: 70701115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8449966
• LogD (pH = 7.4): 1.8450232
• Log P: 1.8450235
• Molar Refractivity: 47.7687 cm^3
• Polarizability: 18.568012 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%