5-(1-hydroxyethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 266461
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1C(=O)Cc2c1ccc(c2)C(O)C
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)C(O)C
• InChI: InChI=1S/C10H11NO2/c1-6(12)7-2-3-9-8(4-7)5-10(13)11-9/h2-4,6,12H,5H2,1H3,(H,11,13)
• InChIKey: NLGRBBXVQWRUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-hydroxyethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(1-hydroxyethyl)-1,3-dihydroindol-2-one
• Synonyms: 5-(1-hydroxyethyl)-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD12787411
• PubChem SID: 164322371
• PubChem CID: 47002707

CALCULATED PROPERTIES

• Acid pKa: 13.15835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.72127545
• LogD (pH = 7.4): 0.7212747
• Log P: 0.72127545
• Molar Refractivity: 50.8196 cm^3
• Polarizability: 18.773909 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.022

Product Information

• Purity: 95%