(3S)-3-amino-3-(4-chlorophenyl)propan-1-ol

CAS No.：

Cat. No.: SC25943

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Product Name :(3S)-3-amino-3-(4-chlorophenyl)propan-1-ol

Cat. No.: :SC25943

Purity / Specification :—

CAS No. :886061-26-3

MDL No. :MFCD07784069

Molecular Formula :C₉H₁₂ClNO

LogP :1.10

Molecular Weight :185.65

TPSA :46.3

Category :Building Blocks

HSN Code :—

SMILES Code :N[C@@H](CCO)c1ccc(Cl)cc1

Melting Point :—

InChI Key : :JGNACDMQJLVKIU-VIFPVBQESA-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✓ 185.7 Da

LogP ≤ 5✓ 1.10

HBD ≤ 5✓ 2

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

66/100

Moderate — typical building block

Predicted LogP

1.10log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 46.3Å² · 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.