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

• ChemBase ID: 41645
• Molecular Formular: C15H15ClFNO3
• Molecular Mass: 311.7359032
• Monoisotopic Mass: 311.07244925
• SMILES: C1(=C(NC(=O)CC1c1c(F)cccc1Cl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)CC1c1c(F)cccc1Cl
• InChI: InChI=1S/C15H15ClFNO3/c1-3-21-15(20)13-8(2)18-12(19)7-9(13)14-10(16)5-4-6-11(14)17/h4-6,9H,3,7H2,1-2H3,(H,18,19)
• InChIKey: JPQUMIKONAGHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-1,2,3,4-tetrahydropyrid-2-one-5-carboxylate 97%; Ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD00664286
• PubChem SID: 162046408
• PubChem CID: 2774320

CALCULATED PROPERTIES

• Acid pKa: 12.863614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2879367
• LogD (pH = 7.4): 2.2879353
• Log P: 2.2879367
• Molar Refractivity: 77.9528 cm^3
• Polarizability: 29.543272 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C
• Boiling Point: 200-202°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%