2-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 229224
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)Cc2c(C1=O)cccc2
• InChI: InChI=1S/C16H13NO2/c1-11-6-8-13(9-7-11)17-15(18)10-12-4-2-3-5-14(12)16(17)19/h2-9H,10H2,1H3
• InChIKey: NKALWHIBQTXTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
• Synonyms: 2-p-Tolyl-4H-isoquinoline-1,3-dione

Database IDs

• CAS Number: 73109-31-6
• MDL Number: MFCD00629792
• PubChem SID: 164285134
• PubChem CID: 3739108

CALCULATED PROPERTIES

• Acid pKa: 12.820403
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0686443
• LogD (pH = 7.4): 3.0686426
• Log P: 3.0686443
• Molar Refractivity: 73.0817 cm^3
• Polarizability: 27.715864 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%