Methyl 2-[4-(bromomethyl)phenyl]benzoate
CAS No.：
Cat. No.: SC251544
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Product Name :Methyl 2-[4-(bromomethyl)phenyl]benzoate
Cat. No.: :SC251544
Purity / Specification :—
CAS No. :114772-38-2
MDL No. :—
Molecular Formula :C15H13BrO2
LogP :4.60
Molecular Weight :305.17
TPSA :26.3
Category :API Impurities
HSN Code :—
SMILES Code :COC(=O)C1=CC=CC=C1C2=CC=C(C=C2)CBr
Melting Point :—
InChI Key : :RMXGTMRDXKUUDJ-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✓ 305.2 Da
LogP ≤ 5✓ 4.60
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i68/100
Moderate — typical building block
Predicted LogP
i4.60log 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.