Ethyl 4-(4-bromophenyl)butanoate
CAS No.：
Cat. No.: SC18058
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Product Name :Ethyl 4-(4-bromophenyl)butanoate
Cat. No.: :SC18058
Purity / Specification :—
CAS No. :105986-54-7
MDL No. :MFCD16037424
Molecular Formula :C12H15BrO2
LogP :3.40
Molecular Weight :271.15
TPSA :26.3
Category :Building Blocks
HSN Code :—
SMILES Code :CCOC(=O)CCCc1ccc(Br)cc1
Melting Point :—
InChI Key : :KCLNIIVASYXCES-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 271.2 Da
LogP ≤ 5✓ 3.40
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i76/100
Good drug-like profile
Predicted LogP
i3.40log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 26.3Ų · 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.