3-chloro-5-nitrobenzoic acid
CAS No.：
Cat. No.: SC22178
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Product Name :3-chloro-5-nitrobenzoic acid
Cat. No.: :SC22178
Purity / Specification :—
CAS No. :34662-36-7
MDL No. :MFCD09263224
Molecular Formula :C7H4ClNO4
LogP :2.00
Molecular Weight :201.56
TPSA :83.1
Category :Building Blocks
HSN Code :—
SMILES Code :O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1
Melting Point :—
InChI Key : :YLQAJBKACBLUCM-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✓ 201.6 Da
LogP ≤ 5✓ 2.00
HBD ≤ 5✓ 1
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i79/100
Good drug-like profile
Predicted LogP
i2.00log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 83.1Ų · 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.