2-(4-bromo-2-chlorophenyl)ethanamine

CAS No.：

Cat. No.: SC24797

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Product Name :2-(4-bromo-2-chlorophenyl)ethanamine

Cat. No.: :SC24797

Purity / Specification :—

CAS No. :874285-01-5

MDL No. :—

Molecular Formula :C₈H₉BrClN

LogP :2.60

Molecular Weight :234.52

TPSA :26.0

Category :Building Blocks

HSN Code :—

SMILES Code :NCCc1ccc(Br)cc1Cl

Melting Point :—

InChI Key : :GYYRSYUPFKJPRT-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✓ 234.5 Da

LogP ≤ 5✓ 2.60

HBD ≤ 5✓ 1

HBA ≤ 10✓ 1

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

75/100

Good drug-like profile

Predicted LogP

2.60log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 26.0Å² · 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.