3-hydroxy-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 28410
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C1(C(=O)Nc2c1cccc2)(CC(=O)C)O
• Canonical SMILES: CC(=O)CC1(O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C11H11NO3/c1-7(13)6-11(15)8-4-2-3-5-9(8)12-10(11)14/h2-5,15H,6H2,1H3,(H,12,14)
• InChIKey: CBMTTXBZZZABGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
• Synonyms: 3-Hydroxy-3-acetonyloxindole; 3-Hydroxy-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one; 3-Hydroxy-3-(2-oxo-propyl)-1,3-dihydro-indol-2-one

Database IDs

• CAS Number: 33417-17-3
• MDL Number: MFCD00182845
• PubChem SID: 160991717
• PubChem CID: 36460

CALCULATED PROPERTIES

• Acid pKa: 11.5456705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47747084
• LogD (pH = 7.4): 0.47744069
• Log P: 0.47747123
• Molar Refractivity: 55.2229 cm^3
• Polarizability: 20.714962 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Partition Coefficient: 0.151

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%