2-(bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane

CAS No.：

Cat. No.: SC24538

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Product Name :2-(bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane

Cat. No.: :SC24538

Purity / Specification :—

CAS No. :60207-89-8

MDL No. :—

Molecular Formula :C₁₃H₁₅BrCl₂O₂

LogP :4.50

Molecular Weight :354.06

TPSA :18.5

Category :Building Blocks

HSN Code :—

SMILES Code :CCCC1COC(CBr)(c2ccc(Cl)cc2Cl)O1

Melting Point :—

InChI Key : :PJVTZAKVRVBCMJ-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✓ 354.1 Da

LogP ≤ 5✓ 4.50

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

67/100

Moderate — typical building block

Predicted LogP

4.50log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 18.5Å² · 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.