2-bromo-4-methoxy-6-nitroaniline
CAS No.：
Cat. No.: SC251337
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Product Name :2-bromo-4-methoxy-6-nitroaniline
Cat. No.: :SC251337
Purity / Specification :—
CAS No. :10172-35-7
MDL No. :—
Molecular Formula :C7H7BrN2O3
LogP :2.30
Molecular Weight :247.05
TPSA :81.1
Category :CRO / Contract Research
HSN Code :—
SMILES Code :COC1=CC(=C(C(=C1)Br)N)[N+](=O)[O-]
Melting Point :—
InChI Key : :FYCRRMSGEDGSFS-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✓ 247.0 Da
LogP ≤ 5✓ 2.30
HBD ≤ 5✓ 1
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i89/100
Excellent drug-like profile
Predicted LogP
i2.30log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 81.1Ų · 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.