4,6-dimethoxy-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 60143
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: C1(=O)C(=O)c2c(N1)cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C10H9NO4/c1-14-5-3-6-8(7(4-5)15-2)9(12)10(13)11-6/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: FAMGTYWNHVETJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4,6-dimethoxy-1H-indole-2,3-dione
• Synonyms: 4,6-Dimethoxy-1H-indole-2,3-dione; 4,6-DiMethoxyindoline-2,3-dione; 4,6-dimethoxy-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• CAS Number: 21544-81-0
• MDL Number: MFCD09031988
• PubChem SID: 162025884
• PubChem CID: 11557522

CALCULATED PROPERTIES

• Acid pKa: 8.649669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2859088
• LogD (pH = 7.4): 1.2636392
• Log P: 1.286201
• Molar Refractivity: 53.4014 cm^3
• Polarizability: 19.645302 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 0.836

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%