4-nitrobenzene-1,3-diol
CAS No.：
Cat. No.: SC251059
Available on Request
Price on Request
Contact us for pricing, MOQ, and lead time
Product Name :4-nitrobenzene-1,3-diol
Cat. No.: :SC251059
Purity / Specification :—
CAS No. :3163-07-3
MDL No. :MFCD04117945
Molecular Formula :C6H5NO4
LogP :1.50
Molecular Weight :155.11
TPSA :86.3
Category :CRO / Contract Research
HSN Code :—
SMILES Code :O=[N+]([O-])c1ccc(O)cc1O
Melting Point :—
InChI Key : :CYEZXDVLBGFROE-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✓ 155.1 Da
LogP ≤ 5✓ 1.50
HBD ≤ 5✓ 2
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i68/100
Moderate — typical building block
Predicted LogP
i1.50log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 86.3Ų · 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.