(2-chloro-4-methoxycarbonylphenyl)boronic acid
CAS No.：
Cat. No.: SC251043
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Product Name :(2-chloro-4-methoxycarbonylphenyl)boronic acid
Cat. No.: :SC251043
Purity / Specification :—
CAS No. :603122-80-1
MDL No. :MFCD08689530
Molecular Formula :C7H6BClO4
LogP :-0.19
Molecular Weight :200.38
TPSA :66.8
Category :CDMO
HSN Code :—
SMILES Code :B(C1=C(C=C(C=C1)C(=O)OC)Cl)(O)O
Melting Point :—
InChI Key : :ITEQHBSWRMYSRP-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✓ 200.4 Da
LogP ≤ 5✓ -0.19
HBD ≤ 5✓ 2
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i64/100
Moderate — typical building block
Predicted LogP
i-0.19log units
Hydrophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 66.8Ų · 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.