6-methoxy-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase ID: 238485
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c12C(=O)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC(=O)N2
• InChI: InChI=1S/C10H9NO3/c1-14-6-2-3-8-7(4-6)9(12)5-10(13)11-8/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: WESHEVMBMNIKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 6-methoxy-1,3-dihydroquinoline-2,4-dione
• Synonyms: 6-methoxy-1,2,3,4-tetrahydroquinoline-2,4-dione

Database IDs

• MDL Number: MFCD22375398
• PubChem SID: 164294395
• PubChem CID: 44333357

CALCULATED PROPERTIES

• Acid pKa: 6.810923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3557972
• LogD (pH = 7.4): 0.68899167
• Log P: 1.3765066
• Molar Refractivity: 51.4874 cm^3
• Polarizability: 18.925001 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.922

Product Information

• Purity: 95%