methyl 2,4-dichloro-6-methylpyridine-3-carboxylate

• ChemBase ID: 292457
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: O=C(OC)c1c(Cl)nc(C)cc1Cl
• Canonical SMILES: COC(=O)c1c(Cl)cc(nc1Cl)C
• InChI: InChI=1S/C8H7Cl2NO2/c1-4-3-5(9)6(7(10)11-4)8(12)13-2/h3H,1-2H3
• InChIKey: LXQZBPLSOSNWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dichloro-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 2,4-dichloro-6-methylpyridine-3-carboxylate
• Synonyms: Methyl 2,4-dichloro-6-methylnicotinate

Database IDs

• CAS Number: 138642-40-7
• PubChem SID: 180677988
• PubChem CID: 15171394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3186862
• LogD (pH = 7.4): 2.318687
• Log P: 2.318687
• Molar Refractivity: 51.1888 cm^3
• Polarizability: 19.602324 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%