1-benzylpyrrolidine-2,3-dione
CAS No.：
Cat. No.: SC251134
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Product Name :1-benzylpyrrolidine-2,3-dione
Cat. No.: :SC251134
Purity / Specification :—
CAS No. :58486-00-3
MDL No. :MFCD11868757
Molecular Formula :C11H11NO2
LogP :0.80
Molecular Weight :189.21
TPSA :37.4
Category :CRO / Contract Research
HSN Code :—
SMILES Code :C1CN(C(=O)C1=O)CC2=CC=CC=C2
Melting Point :—
InChI Key : :SYXGGMOJCHZAAY-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 189.2 Da
LogP ≤ 5✓ 0.80
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i66/100
Moderate — typical building block
Predicted LogP
i0.80log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 37.4Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.