1-amino-1-(4-chlorophenyl)propan-2-one

CAS No.：

Cat. No.: SC23245

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Product Name :1-amino-1-(4-chlorophenyl)propan-2-one

Cat. No.: :SC23245

Purity / Specification :—

CAS No. :774120-67-1

MDL No. :MFCD18661582

Molecular Formula :C₉H₁₀ClNO

LogP :1.40

Molecular Weight :183.63

TPSA :43.1

Category :Building Blocks

HSN Code :—

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

Melting Point :—

InChI Key : :FKLQAOHYXZIALU-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✓ 183.6 Da

LogP ≤ 5✓ 1.40

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

69/100

Moderate — typical building block

Predicted LogP

1.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 43.1Å² · 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.