Dimethyl 5-bromo-2-iodobenzene-1,3-dicarboxylate
CAS No.：
Cat. No.: SC24602
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Product Name :Dimethyl 5-bromo-2-iodobenzene-1,3-dicarboxylate
Cat. No.: :SC24602
Purity / Specification :—
CAS No. :1428236-23-0
MDL No. :MFCD28360684
Molecular Formula :C10H8BrIO4
LogP :3.00
Molecular Weight :398.98
TPSA :52.6
Category :Building Blocks
HSN Code :—
SMILES Code :COC(=O)c1cc(Br)cc(C(=O)OC)c1I
Melting Point :—
InChI Key : :ZDTIMZRONIOKRH-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✓ 399.0 Da
LogP ≤ 5✓ 3.00
HBD ≤ 5✓ 0
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i92/100
Excellent drug-like profile
Predicted LogP
i3.00log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 52.6Ų · 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.