Methyl 2-bromo-2-(2-methyl-2-bicyclo[1.1.0]butanylidene)oxirane-3-carboxylate
CAS No.：
Cat. No.: SC24668
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Product Name :Methyl 2-bromo-2-(2-methyl-2-bicyclo[1.1.0]butanylidene)oxirane-3-carboxylate
Cat. No.: :SC24668
Purity / Specification :—
CAS No. :2092686-70-7
MDL No. :—
Molecular Formula :C10H9BrN2O2
LogP :2.12
Molecular Weight :269.10
TPSA :44.1
Category :Building Blocks
HSN Code :—
SMILES Code :COC(=O)c1ccc(Br)c2nn(C)cc12
Melting Point :—
InChI Key : :PWBRRAYZFDNELG-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✓ 269.1 Da
LogP ≤ 5✓ 2.12
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i91/100
Excellent drug-like profile
Predicted LogP
i2.12log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 44.1Ų · 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.