Methyl 2-bromo-5-iodobenzoate
CAS No.：
Cat. No.: SC23405
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Product Name :Methyl 2-bromo-5-iodobenzoate
Cat. No.: :SC23405
Purity / Specification :—
CAS No. :717880-58-5
MDL No. :MFCD01851253
Molecular Formula :C8H6BrIO2
LogP :3.10
Molecular Weight :340.94
TPSA :26.3
Category :Building Blocks
HSN Code :—
SMILES Code :COC(=O)c1cc(I)ccc1Br
Melting Point :—
InChI Key : :ADOJHDXDOIEMNB-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✓ 340.9 Da
LogP ≤ 5✓ 3.10
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i86/100
Excellent drug-like profile
Predicted LogP
i3.10log 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.