6-methoxy-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 69419
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: N1C(=O)C(=O)c2ccc(cc12)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C9H7NO3/c1-13-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
• InChIKey: MOJHIZLOKWRPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-methoxy-1H-indole-2,3-dione
• Synonyms: 6-Methoxyindoline-2,3-dione; 6-methoxy-1H-indole-2,3-dione

Database IDs

• CAS Number: 52351-75-4
• MDL Number: MFCD00667731
• PubChem SID: 162035145
• PubChem CID: 10374972

CALCULATED PROPERTIES

• Acid pKa: 8.778477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.443655
• LogD (pH = 7.4): 1.4269782
• Log P: 1.4438723
• Molar Refractivity: 46.9382 cm^3
• Polarizability: 17.09078 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.747

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%