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

• ChemBase ID: 251059
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)C
• Canonical SMILES: O=C1Cc2ccccc2C(=O)N1C
• InChI: InChI=1S/C10H9NO2/c1-11-9(12)6-7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3
• InChIKey: JNMUQWIITYQZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 2-methyl-4H-isoquinoline-1,3-dione
• Synonyms: 2-methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD00770324
• PubChem SID: 164306969
• PubChem CID: 349436

CALCULATED PROPERTIES

• Acid pKa: 11.074539
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89726335
• LogD (pH = 7.4): 0.8971727
• Log P: 0.8972645
• Molar Refractivity: 48.2629 cm^3
• Polarizability: 18.033625 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%