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

• ChemBase ID: 41648
• Molecular Formular: C15H16FNO3
• Molecular Mass: 277.2908432
• Monoisotopic Mass: 277.1114216
• SMILES: C1(=C(NC(=O)CC1c1c(F)cccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1F
• InChI: InChI=1S/C15H16FNO3/c1-3-20-15(19)14-9(2)17-13(18)8-11(14)10-6-4-5-7-12(10)16/h4-7,11H,3,8H2,1-2H3,(H,17,18)
• InChIKey: DOQGPYOVINIOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00664293
• PubChem SID: 162046411
• PubChem CID: 2774378

CALCULATED PROPERTIES

• Acid pKa: 12.863728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.683892
• LogD (pH = 7.4): 1.6838907
• Log P: 1.683892
• Molar Refractivity: 73.148 cm^3
• Polarizability: 27.60757 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

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

Product Information

• Purity: >95%