2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 229214
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1Cc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H13NO4/c19-16-8-12-3-1-2-4-13(12)17(20)18(16)9-11-5-6-14-15(7-11)22-10-21-14/h1-7H,8-10H2
• InChIKey: GOJWIIHLEMQSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4H-isoquinoline-1,3-dione
• Synonyms: 2-Benzo[1,3]dioxol-5-ylmethyl-4H-isoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD03966918
• PubChem SID: 164285124
• PubChem CID: 2392396

CALCULATED PROPERTIES

• Acid pKa: 11.059493
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2449698
• LogD (pH = 7.4): 2.244876
• Log P: 2.244971
• Molar Refractivity: 78.6424 cm^3
• Polarizability: 30.099754 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.041

Product Information

• Purity: 95%