Ethyl 2-oxoacetate
CAS No.：
Cat. No.: SC23458
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Product Name :Ethyl 2-oxoacetate
Cat. No.: :SC23458
Purity / Specification :—
CAS No. :924-44-7
MDL No. :—
Molecular Formula :C4H6O3
LogP :0.40
Molecular Weight :102.09
TPSA :43.4
Category :API Intermediates
HSN Code :—
SMILES Code :CCOC(=O)C=O
Melting Point :—
InChI Key : :DBPFRRFGLYGEJI-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✓ 102.1 Da
LogP ≤ 5✓ 0.40
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i57/100
Moderate — typical building block
Predicted LogP
i0.40log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 43.4Ų · 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.