ethyl 3-benzyl-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 116742
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: C1(C(=O)Nc2c(C1)cccc2)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(Cc2ccccc2)Cc2ccccc2NC1=O
• InChI: InChI=1S/C19H19NO3/c1-2-23-18(22)19(12-14-8-4-3-5-9-14)13-15-10-6-7-11-16(15)20-17(19)21/h3-11H,2,12-13H2,1H3,(H,20,21)
• InChIKey: AXKAHHVMEDTOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-2-oxo-1,4-dihydroquinoline-3-carboxylate
• Synonyms: ethyl 3-benzyl-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD11986846
• PubChem SID: 162101803
• PubChem CID: 14651642

CALCULATED PROPERTIES

• Acid pKa: 13.152337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8883867
• LogD (pH = 7.4): 3.888386
• Log P: 3.8883867
• Molar Refractivity: 89.1923 cm^3
• Polarizability: 34.041718 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.401

Product Information

• Purity: 93%