1-(hydroxymethyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 60692
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CO
• Canonical SMILES: OCN1C(=O)C(=O)c2c1cccc2
• InChI: InChI=1S/C9H7NO3/c11-5-10-7-4-2-1-3-6(7)8(12)9(10)13/h1-4,11H,5H2
• InChIKey: MHGOPQDELUOKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-(hydroxymethyl)indole-2,3-dione
• Synonyms: 1-Hydroxymethyl-1H-indole-2,3-dione; 1-(Hydroxymethyl)-1H-indole-2,3-dione

Database IDs

• CAS Number: 50899-59-7
• MDL Number: MFCD00091821
• PubChem SID: 162026433
• PubChem CID: 39834

CALCULATED PROPERTIES

• Acid pKa: 13.78303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23560856
• LogD (pH = 7.4): 0.23560838
• Log P: 0.23560856
• Molar Refractivity: 44.6927 cm^3
• Polarizability: 17.035727 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Partition Coefficient: 0.853
• Hydrophobicity(logP): -0.076

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds