2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 230874
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)Cc2c(C1=O)cccc2
• InChI: InChI=1S/C17H15NO3/c1-21-14-8-6-12(7-9-14)11-18-16(19)10-13-4-2-3-5-15(13)17(18)20/h2-9H,10-11H2,1H3
• InChIKey: GTFIXYRYXVQGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
• Synonyms: 2-(4-Methoxy-benzyl)-4H-isoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD00974750
• PubChem SID: 164286784
• PubChem CID: 1475552

CALCULATED PROPERTIES

• Acid pKa: 11.059496
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.464065
• LogD (pH = 7.4): 2.4639714
• Log P: 2.4640663
• Molar Refractivity: 79.3387 cm^3
• Polarizability: 30.131826 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%