2,4-dibromo-5-chloro-1,3-diazaspiro[2.4]heptane

CAS No.：

Cat. No.: SC21137

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Product Name :2,4-dibromo-5-chloro-1,3-diazaspiro[2.4]heptane

Cat. No.: :SC21137

Purity / Specification :—

CAS No. :79370-02-8

MDL No. :—

Molecular Formula :C₁₂H₈Br₂ClN

LogP :5.61

Molecular Weight :361.46

TPSA :12.0

Category :Building Blocks

HSN Code :—

SMILES Code :Clc1ccc(Br)c(Nc2ccccc2Br)c1

Melting Point :—

InChI Key : :KBQNDKOJRFCKTO-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

✗ FAIL

MW ≤ 500 Da✓ 361.5 Da

LogP ≤ 5✗ 5.61

HBD ≤ 5✓ 1

HBA ≤ 10✓ 1

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

57/100

Moderate — typical building block

Predicted LogP

5.61log units

Highly lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 12.0Å² · 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.