7-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 27558
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: N1C(=O)C(=O)c2c1c(ccc2)C
• Canonical SMILES: O=C1Nc2c(C1=O)cccc2C
• InChI: InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
• InChIKey: UEHZKEABUOAZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-methyl-1H-indole-2,3-dione
• Synonyms: 7-Methyl-1H-indole-2,3-dione; 7-Methyl-1H-indole-2,3-dione; 7-Methylisatin; 7-methylindoline-2,3-dione

Database IDs

• CAS Number: 1127-59-9
• MDL Number: MFCD00022797
• PubChem SID: 160990865
• PubChem CID: 14313

CALCULATED PROPERTIES

• Acid pKa: 8.970056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1148252
• LogD (pH = 7.4): 2.1040137
• Log P: 2.114965
• Molar Refractivity: 45.5162 cm^3
• Polarizability: 16.303865 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Partition Coefficient: 0.74
• Hydrophobicity(logP): 1.327

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%