9b-(4-chlorophenyl)(2,2,3,3-2H4)-1H,2H,3H,5H,9bH-imidazolidino[2,1-a]isoindol-5-one

• ChemBase ID: 164528
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: c1ccc2c(c1)C(=O)N1C2(NCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C12NCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(20)19(16)10-9-18-16/h1-8,18H,9-10H2
• InChIKey: WUFFYAFXNGRHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9b-(4-chlorophenyl)(2,2,3,3-^2H₄)-1H,2H,3H,5H,9bH-imidazolidino[2,1-a]isoindol-5-one
• IUPAC Traditional name: 9b-(4-chlorophenyl)(2,2,3,3-^2H₄)-1H-imidazolidino[2,1-a]isoindol-5-one
• Synonyms: 9b-(p-Chlorophenyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one-d4; 9b-(4-Chlorophenyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one-d4

Database IDs

• PubChem SID: 162258663
• PubChem CID: 71314790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6497657
• LogD (pH = 7.4): 3.3522136
• Log P: 3.37524
• Molar Refractivity: 78.5024 cm^3
• Polarizability: 30.19305 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Dichloromethane; Toluene

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C378522

Used in the preparation of imidazoisoindoles and their analogs for the treatment of respiratory syncytial virus infections.