Sodium 2-ethoxycarbonyloxetane-2-carboxylate
CAS No.：
Cat. No.: SC25892
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Product Name :Sodium 2-ethoxycarbonyloxetane-2-carboxylate
Cat. No.: :SC25892
Purity / Specification :—
CAS No. :2253629-98-8
MDL No. :—
Molecular Formula :C7H9NaO5
LogP :-4.54
Molecular Weight :196.13
TPSA :75.7
Category :Building Blocks
HSN Code :—
SMILES Code :CCOC(=O)C1(CCO1)C(=O)[O-].[Na+]
Melting Point :—
InChI Key : :FFULERDKCIFQKK-UHFFFAOYSA-M
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✓ 196.1 Da
LogP ≤ 5✓ -4.54
HBD ≤ 5✓ 0
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i56/100
Moderate — typical building block
Predicted LogP
i-4.54log units
Hydrophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 75.7Ų · 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.