4-(2-hydroxyethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 170556
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(cccc2c1CC(=O)N2)CCO
• Canonical SMILES: OCCc1cccc2c1CC(=O)N2
• InChI: InChI=1S/C10H11NO2/c12-5-4-7-2-1-3-9-8(7)6-10(13)11-9/h1-3,12H,4-6H2,(H,11,13)
• InChIKey: QRTHVOUKWCEPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-(2-hydroxyethyl)-1,3-dihydroindol-2-one
• Synonyms: 4-(2-Hydroxyethyl)oxyindole; 4-(2-Hydroxyethyl)-1,3-dihydroindol-2-one; 1,3-Dihydro-4-(2-hydroxyethyl)-2H-indol-2-one; 4-(2-Hydroxyethyl)-1,3-dihydro-2H-indolin-2-one; 1,3-二氢-4-(2-羟乙基)-2H-吲哚-2-酮

Database IDs

• CAS Number: 139122-19-3
• PubChem SID: 164226466
• PubChem CID: 10943004

CALCULATED PROPERTIES

• Acid pKa: 12.114922
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5933615
• LogD (pH = 7.4): 0.5933533
• Log P: 0.5933616
• Molar Refractivity: 51.1558 cm^3
• Polarizability: 18.702703 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 148-150°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H942090

Ropinirole Intermediate.

REFERENCES

• Li, X., et al.: Bioorg. Med. Chem. Lett., 13, 1939 (2003)