1-hydroxy-2,2-bis(methylidene)cyclopropane-1-carboxylic acid
CAS No.：
Cat. No.: SC251111
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Product Name :1-hydroxy-2,2-bis(methylidene)cyclopropane-1-carboxylic acid
Cat. No.: :SC251111
Purity / Specification :—
CAS No. :1804413-00-0
MDL No. :—
Molecular Formula :C8H6Cl2O3
LogP :2.49
Molecular Weight :221.03
TPSA :46.5
Category :Building Blocks
HSN Code :—
SMILES Code :COC(=O)c1c(O)ccc(Cl)c1Cl
Melting Point :—
InChI Key : :VUPKDFFSZOCNMA-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✓ 221.0 Da
LogP ≤ 5✓ 2.49
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i82/100
Good drug-like profile
Predicted LogP
i2.49log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 46.5Ų · 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.