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

• ChemBase ID: 259289
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: C1(=O)Nc2c(C1=O)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C8H5NO3/c10-4-1-2-5-6(3-4)9-8(12)7(5)11/h1-3,10H,(H,9,11,12)
• InChIKey: OPHRQXIPRXFPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116569-08-5
• MDL Number: MFCD08689914
• PubChem SID: 164315199
• PubChem CID: 24728049

CALCULATED PROPERTIES

• Acid pKa: 7.216661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2897855
• LogD (pH = 7.4): 0.8945494
• Log P: 1.2979783
• Molar Refractivity: 42.4559 cm^3
• Polarizability: 15.197865 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.161

Product Information

• Purity: 95%