3-(chloromethyl)benzamide

CAS No.：

Cat. No.: SC251056

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Product Name :3-(chloromethyl)benzamide

Cat. No.: :SC251056

Purity / Specification :—

CAS No. :135654-16-9

MDL No. :MFCD0017594

Molecular Formula :C₈H₈ClNO

LogP :1.20

Molecular Weight :169.61

TPSA :43.1

Category :Building Blocks

HSN Code :—

SMILES Code :C1=CC(=CC(=C1)C(=O)N)CCl

Melting Point :—

InChI Key : :OOYATKQQGVPYQR-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✓ 169.6 Da

LogP ≤ 5✓ 1.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 1

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

65/100

Moderate — typical building block

Predicted LogP

1.20log 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.