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

• ChemBase ID: 293700
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O=C(OC)c1nc(Br)c(C)cc1
• Canonical SMILES: COC(=O)c1ccc(c(n1)Br)C
• InChI: InChI=1S/C8H8BrNO2/c1-5-3-4-6(8(11)12-2)10-7(5)9/h3-4H,1-2H3
• InChIKey: XIMJHTDWAZXRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1209093-48-0
• MDL Number: MFCD18382716
• PubChem SID: 180679231
• PubChem CID: 45789630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4325964
• LogD (pH = 7.4): 2.4325967
• Log P: 2.4325967
• Molar Refractivity: 49.0606 cm^3
• Polarizability: 18.615803 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%