methyl 5-bromo-2-methylpyridine-3-carboxylate

• ChemBase ID: 292720
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O=C(OC)c1c(C)ncc(Br)c1
• Canonical SMILES: Cc1ncc(cc1C(=O)OC)Br
• InChI: InChI=1S/C8H8BrNO2/c1-5-7(8(11)12-2)3-6(9)4-10-5/h3-4H,1-2H3
• InChIKey: UZSAODVBMBLKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-methylpyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-2-methylnicotinate

Database IDs

• CAS Number: 1215916-40-7
• PubChem SID: 180678251
• PubChem CID: 70700991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6587127
• LogD (pH = 7.4): 1.6591673
• Log P: 1.6591731
• Molar Refractivity: 48.1407 cm^3
• Polarizability: 18.562191 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%