5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 27559
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c12c(NC(=O)C1=O)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C10H9NO2/c1-5-3-6(2)8-7(4-5)9(12)10(13)11-8/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: HFZSCCJTJGWTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5,7-dimethyl-1H-indole-2,3-dione
• Synonyms: 5,7-Dimethyl-1H-indole-2,3-dione; 5,7-Dimethyl-2,3-indolinedione; 5,7-Dimethylisatin; 5,7-dimethylindoline-2,3-dione; 5,7-二甲基靛红

Database IDs

• CAS Number: 39603-24-2
• EC Number: 000-000-0
• MDL Number: MFCD00047219
• Beilstein Number: 143679
• PubChem SID: 160990866
• PubChem CID: 38296

CALCULATED PROPERTIES

• Acid pKa: 9.089559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6282802
• LogD (pH = 7.4): 2.6200416
• Log P: 2.6283863
• Molar Refractivity: 50.5574 cm^3
• Polarizability: 18.063637 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-248°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: NL7930000
• TSCA Listed: false; 否

Product Information

• Purity: 96%; 97%