methyl 5-bromo-4-methylpyridine-2-carboxylate

• ChemBase ID: 68988
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(cc(c(cn1)Br)C)C(=O)OC
• Canonical SMILES: Cc1cc(ncc1Br)C(=O)OC
• InChI: InChI=1S/C8H8BrNO2/c1-5-3-7(8(11)12-2)10-4-6(5)9/h3-4H,1-2H3
• InChIKey: WNUFTWCRMKYPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-4-methylpyridine-2-carboxylate
• Synonyms: Methyl 5-bromo-4-methylpicolinate; 5-BROMO-4-METHYLPYRIDINE-2-CARBOXYLIC ACID METHYL ESTER; Methyl 5-bromo-4-methylpyridine-2-carboxylate

Database IDs

• CAS Number: 886365-06-6
• MDL Number: MFCD07375102
• PubChem SID: 162034718
• PubChem CID: 56763836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2270448
• LogD (pH = 7.4): 2.2270744
• Log P: 2.2270746
• Molar Refractivity: 48.2184 cm^3
• Polarizability: 18.566395 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%