(2,2-difluoro-1,3-benzodioxol-5-yl)boronic acid
CAS No.：
Cat. No.: SC23439
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Product Name :(2,2-difluoro-1,3-benzodioxol-5-yl)boronic acid
Cat. No.: :SC23439
Purity / Specification :—
CAS No. :190903-71-0
MDL No. :—
Molecular Formula :C7H5BF2O4
LogP :-0.31
Molecular Weight :201.92
TPSA :58.9
Category :Building Blocks
HSN Code :—
SMILES Code :OB(O)c1ccc2c(c1)OC(F)(F)O2
Melting Point :—
InChI Key : :OTTIPUIRDXSIBG-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✓ 201.9 Da
LogP ≤ 5✓ -0.31
HBD ≤ 5✓ 2
HBA ≤ 10✓ 6
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i62/100
Moderate — typical building block
Predicted LogP
i-0.31log units
Hydrophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 58.9Ų · 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.