Methyl 2-cyano-1-(dichloromethyl)-1-methoxycarbonyl-ethanone
CAS No.：
Cat. No.: SC251367
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Product Name :Methyl 2-cyano-1-(dichloromethyl)-1-methoxycarbonyl-ethanone
Cat. No.: :SC251367
Purity / Specification :—
CAS No. :2921729-32-8
MDL No. :—
Molecular Formula :C8H4Cl2N2O2
LogP :2.05
Molecular Weight :231.03
TPSA :63.0
Category :CRO / Contract Research
HSN Code :—
SMILES Code :COC(=O)c1cc(C#N)c(Cl)nc1Cl
Melting Point :—
InChI Key : :LRDFMMXCVKBPAK-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✓ 231.0 Da
LogP ≤ 5✓ 2.05
HBD ≤ 5✓ 0
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i87/100
Excellent drug-like profile
Predicted LogP
i2.05log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 63.0Ų · 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.