1-(2,4,6-trichlorophenyl)ethanone
CAS No.：
Cat. No.: SC25962
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Product Name :1-(2,4,6-trichlorophenyl)ethanone
Cat. No.: :SC25962
Purity / Specification :—
CAS No. :52120-00-0
MDL No. :—
Molecular Formula :C8H5Cl3O
LogP :3.50
Molecular Weight :223.48
TPSA :17.1
Category :Building Blocks
HSN Code :—
SMILES Code :CC(=O)C1=C(C=C(C=C1Cl)Cl)Cl
Melting Point :—
InChI Key : :AUSAFZNIOAOSTQ-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✓ 223.5 Da
LogP ≤ 5✓ 3.50
HBD ≤ 5✓ 0
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i65/100
Moderate — typical building block
Predicted LogP
i3.50log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 17.1Ų · 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.