1-iodo-2,4-dimethylbenzene
CAS No.：
Cat. No.: SC261771
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Product Name :1-iodo-2,4-dimethylbenzene
Cat. No.: :SC261771
Purity / Specification :—
CAS No. :4214-28-2
MDL No. :MFCD00013706
Molecular Formula :C8H9I
LogP :3.30
Molecular Weight :232.06
TPSA :0.0
Category :CDMO
HSN Code :—
SMILES Code :Cc1ccc(I)c(C)c1
Melting Point :—
InChI Key : :BUNKQJAMHYKQIM-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✓ 232.1 Da
LogP ≤ 5✓ 3.30
HBD ≤ 5✓ 0
HBA ≤ 10✓ 0
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i63/100
Moderate — typical building block
Predicted LogP
i3.30log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 0.0Ų · 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.