ethyl 4-(2,4-dichlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase ID: 41647
• Molecular Formular: C15H15Cl2NO3
• Molecular Mass: 328.1905
• Monoisotopic Mass: 327.04289871
• SMILES: C1(=C(NC(=O)CC1c1c(cc(cc1)Cl)Cl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)CC1c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H15Cl2NO3/c1-3-21-15(20)14-8(2)18-13(19)7-11(14)10-5-4-9(16)6-12(10)17/h4-6,11H,3,7H2,1-2H3,(H,18,19)
• InChIKey: JLIPNJXXCMNOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2,4-dichlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-(2,4-dichlorophenyl)-2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 4-(2,4-dichlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD00664292
• PubChem SID: 162046410
• PubChem CID: 2764050

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.7492795
• LogD (pH = 7.4): 2.749278
• Log P: 2.7492795
• Molar Refractivity: 82.5412 cm^3
• Polarizability: 31.719675 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.863838
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%