ethyl 2-methyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase ID: 41385
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C1(=C(NC2=C(C1c1ccccc1)C(=O)CCC2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1)C(=O)CCC2
• InChI: InChI=1S/C19H21NO3/c1-3-23-19(22)16-12(2)20-14-10-7-11-15(21)18(14)17(16)13-8-5-4-6-9-13/h4-6,8-9,17,20H,3,7,10-11H2,1-2H3
• InChIKey: CDCHBGAVEDMTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 2-methyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

Database IDs

• CAS Number: 33323-03-4
• MDL Number: MFCD00619417
• PubChem SID: 162046148
• PubChem CID: 2763934

CALCULATED PROPERTIES

• Acid pKa: 19.85011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4865232
• LogD (pH = 7.4): 2.4973402
• Log P: 2.49748
• Molar Refractivity: 91.1183 cm^3
• Polarizability: 34.297863 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262 °C; 260-262°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%