Ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate
CAS No.：
Cat. No.: SC25966
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Product Name :Ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate
Cat. No.: :SC25966
Purity / Specification :—
CAS No. :42466-69-3
MDL No. :MFCD01365783
Molecular Formula :C8H11NO3
LogP :1.00
Molecular Weight :169.18
TPSA :59.3
Category :Building Blocks
HSN Code :—
SMILES Code :CCO/C=C(/C#N)\C(=O)OCC
Melting Point :—
InChI Key : :KTMGNAIGXYODKQ-SREVYHEPSA-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✓ 169.2 Da
LogP ≤ 5✓ 1.00
HBD ≤ 5✓ 0
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i70/100
Good drug-like profile
Predicted LogP
i1.00log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 59.3Ų · 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.