methyl 1-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase ID: 41393
• Molecular Formular: C15H16ClNO3
• Molecular Mass: 293.74544
• Monoisotopic Mass: 293.08187106
• SMILES: C1(=C(N(C(=O)CC1)Cc1ccc(Cl)cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)N(C(=O)CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClNO3/c1-10-13(15(19)20-2)7-8-14(18)17(10)9-11-3-5-12(16)6-4-11/h3-6H,7-9H2,1-2H3
• InChIKey: JUYUWPOLWQZNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 1-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-4,5-dihydropyridine-3-carboxylate
• Synonyms: Methyl 1-(4-chlorobenzyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD00975047
• PubChem SID: 162046156
• PubChem CID: 2763942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.315753
• LogD (pH = 7.4): 2.315753
• Log P: 2.315753
• Molar Refractivity: 77.8535 cm^3
• Polarizability: 29.794634 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%