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

• ChemBase ID: 114923
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N1(C(=O)CC(=O)c2c1cccc2)C
• Canonical SMILES: O=C1CC(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)9(12)6-10(11)13/h2-5H,6H2,1H3
• InChIKey: CLYBXZIOLFPNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 1-methyl-3H-quinoline-2,4-dione
• Synonyms: 1-Methylquinoline-2,4(1H,3H)-dione; 1-methyl-1,2,3,4-tetrahydroquinoline-2,4-dione

Database IDs

• CAS Number: 61469-95-2
• MDL Number: MFCD01822834
• PubChem SID: 162100063
• PubChem CID: 4102778

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.7445845
• LogD (pH = 7.4): 0.5250467
• Log P: 0.7482439
• Molar Refractivity: 48.1401 cm^3
• Polarizability: 18.218916 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.5722523
• H Acceptors: 2

PROPERTIES

Physical Property

• Partition Coefficient: 0.729
• Hydrophobicity(logP): 0.969

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds