ethyl 4-(1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate

• ChemBase ID: 231048
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)Cc2c(C1=O)cccc2
• InChI: InChI=1S/C18H15NO4/c1-2-23-18(22)12-7-9-14(10-8-12)19-16(20)11-13-5-3-4-6-15(13)17(19)21/h3-10H,2,11H2,1H3
• InChIKey: WODLXPUSDXNVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate
• IUPAC Traditional name: ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)benzoate
• Synonyms: 4-(1,3-Dioxo-3,4-dihydro-1H-isoquinolin-2-yl)-benzoic acid ethyl ester

Database IDs

• MDL Number: MFCD03964592
• PubChem SID: 164286958
• PubChem CID: 362861

CALCULATED PROPERTIES

• Acid pKa: 12.817638
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9155078
• LogD (pH = 7.4): 2.9155061
• Log P: 2.9155078
• Molar Refractivity: 84.8144 cm^3
• Polarizability: 32.222496 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%