[2-(hydroxymethyl)-4-nitrophenyl]methanol
CAS No.：
Cat. No.: SC24662
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Product Name :[2-(hydroxymethyl)-4-nitrophenyl]methanol
Cat. No.: :SC24662
Purity / Specification :—
CAS No. :22162-19-2
MDL No. :MFCD12196504
Molecular Formula :C8H9NO4
LogP :0.58
Molecular Weight :183.16
TPSA :86.3
Category :Building Blocks
HSN Code :—
SMILES Code :O=[N+]([O-])c1ccc(CO)c(CO)c1
Melting Point :—
InChI Key : :BVWREOCJVMLGTJ-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✓ 183.2 Da
LogP ≤ 5✓ 0.58
HBD ≤ 5✓ 2
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i65/100
Moderate — typical building block
Predicted LogP
i0.58log 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.