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

• ChemBase ID: 287830
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: O=C(OC)c1c(Cl)nc(Cl)cc1C
• Canonical SMILES: COC(=O)c1c(C)cc(nc1Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-4-3-5(9)11-7(10)6(4)8(12)13-2/h3H,1-2H3
• InChIKey: QOTFUYQFPHLJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1013648-04-8
• MDL Number: MFCD15144593
• PubChem SID: 180673361
• PubChem CID: 46911843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9209154
• LogD (pH = 7.4): 2.9209154
• Log P: 2.9209154
• Molar Refractivity: 52.6998 cm^3
• Polarizability: 19.642464 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%