3-hydroxy-6-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 279025
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: N1C(=O)C(c2c1cc(cc2)OC)O
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2O
• InChI: InChI=1S/C9H9NO3/c1-13-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4,8,11H,1H3,(H,10,12)
• InChIKey: QXVWQJVMMCBAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-6-methoxy-1,3-dihydroindol-2-one
• Synonyms: 3-hydroxy-6-methoxy-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD14641541
• PubChem SID: 164334935
• PubChem CID: 54595103

CALCULATED PROPERTIES

• Acid pKa: 11.747111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19922023
• LogD (pH = 7.4): 0.19920155
• Log P: 0.19922046
• Molar Refractivity: 47.3863 cm^3
• Polarizability: 17.647778 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.061

Product Information

• Purity: 95%