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

• ChemBase ID: 289425
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: O=C(OCC)c1c(Cl)nc(Cl)cc1C
• Canonical SMILES: CCOC(=O)c1c(C)cc(nc1Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO2/c1-3-14-9(13)7-5(2)4-6(10)12-8(7)11/h4H,3H2,1-2H3
• InChIKey: IZRKHJUVHZLWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108130-10-5
• PubChem SID: 180674956
• PubChem CID: 70700301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2777233
• LogD (pH = 7.4): 3.2777233
• Log P: 3.2777233
• Molar Refractivity: 57.4484 cm^3
• Polarizability: 21.461058 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%