1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 67006
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C1(=O)NC(=O)Cc2ccccc12
• Canonical SMILES: O=C1NC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4H,5H2,(H,10,11,12)
• InChIKey: QGNQEODJYRGEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 2,4-dihydroisoquinoline-1,3-dione
• Synonyms: 1,2,3,4-TETRAHYDROISOQUINOLINE-1,3-DIONE; isoquinoline-1,3(2H,4H)-dione; 1,3[2H,4H]-Isoquinolinedione

Database IDs

• CAS Number: 4456-77-3
• MDL Number: MFCD00234966
• PubChem SID: 162032742
• PubChem CID: 349435

CALCULATED PROPERTIES

• Acid pKa: 7.9452443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65693414
• LogD (pH = 7.4): 0.550987
• Log P: 0.6735884
• Molar Refractivity: 43.3662 cm^3
• Polarizability: 16.199284 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.037

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%