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

• ChemBase ID: 288257
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: CCOC(=O)c1c(Cl)cc(Cl)nc1C
• Canonical SMILES: CCOC(=O)c1c(Cl)cc(nc1C)Cl
• InChI: InChI=1S/C9H9Cl2NO2/c1-3-14-9(13)8-5(2)12-7(11)4-6(8)10/h4H,3H2,1-2H3
• InChIKey: LNIMLSAAPISOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate
• Synonyms: Ethyl 4,6-dichloro-2-methylnicotinate; 4,6-dichloro-2-methyl-3-carbethoxypyridine

Database IDs

• CAS Number: 686279-09-4
• MDL Number: MFCD05666193
• PubChem SID: 180673788
• PubChem CID: 2786748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6754942
• LogD (pH = 7.4): 2.675495
• Log P: 2.675495
• Molar Refractivity: 55.9374 cm^3
• Polarizability: 21.407469 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%