1-iodo-2-piperidin-1-yl-1,3-benzodiazole

CAS No.：

Cat. No.: SC23404

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Product Name :1-iodo-2-piperidin-1-yl-1,3-benzodiazole

Cat. No.: :SC23404

Purity / Specification :—

CAS No. :1699418-33-1

MDL No. :—

Molecular Formula :C₁₁H₁₃BrIN

LogP :4.04

Molecular Weight :366.04

TPSA :3.2

Category :Building Blocks

HSN Code :—

SMILES Code :Brc1ccc(I)c(N2CCCCC2)c1

Melting Point :—

InChI Key : :BXMDIVGCEVNHMP-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✓ 366.0 Da

LogP ≤ 5✓ 4.04

HBD ≤ 5✓ 0

HBA ≤ 10✓ 1

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

67/100

Moderate — typical building block

Predicted LogP

4.04log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 3.2Å² · 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.