1-(4-chlorophenyl)propane-1,2-dione

CAS No.：

Cat. No.: SC23247

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Product Name :1-(4-chlorophenyl)propane-1,2-dione

Cat. No.: :SC23247

Purity / Specification :—

CAS No. :10557-21-8

MDL No. :MFCD0194130

Molecular Formula :C₉H₇ClO₂

LogP :1.90

Molecular Weight :182.60

TPSA :34.1

Category :Building Blocks

HSN Code :—

SMILES Code :CC(=O)C(=O)c1ccc(Cl)cc1

Melting Point :—

InChI Key : :HOZREFFNUJAHQP-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 182.6 Da

LogP ≤ 5✓ 1.90

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

71/100

Good drug-like profile

Predicted LogP

1.90log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 34.1Å² · 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.