1-chloro-2-ethyl-4-methoxybenzene
CAS No.：
Cat. No.: SC21120
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Product Name :1-chloro-2-ethyl-4-methoxybenzene
Cat. No.: :SC21120
Purity / Specification :—
CAS No. :289039-31-2
MDL No. :MFCD00672975
Molecular Formula :C9H11ClO
LogP :3.30
Molecular Weight :170.64
TPSA :9.2
Category :Building Blocks
HSN Code :—
SMILES Code :CCc1cc(OC)ccc1Cl
Melting Point :—
InChI Key : :PKINJTQOHQIIQH-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✓ 170.6 Da
LogP ≤ 5✓ 3.30
HBD ≤ 5✓ 0
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i56/100
Moderate — typical building block
Predicted LogP
i3.30log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 9.2Ų · 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.