Methyl 3-amino-4-bromo-2-nitrobenzoate
CAS No.：
Cat. No.: SC261786
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Product Name :Methyl 3-amino-4-bromo-2-nitrobenzoate
Cat. No.: :SC261786
Purity / Specification :—
CAS No. :1207175-60-7
MDL No. :MFCD13677167
Molecular Formula :C8H7BrN2O4
LogP :2.20
Molecular Weight :275.06
TPSA :98.1
Category :CDMO
HSN Code :—
SMILES Code :COC(=O)c1ccc(Br)c(N)c1[N+](=O)[O-]
Melting Point :—
InChI Key : :MCEBXXSZFFMJLM-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✓ 275.1 Da
LogP ≤ 5✓ 2.20
HBD ≤ 5✓ 1
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i88/100
Excellent drug-like profile
Predicted LogP
i2.20log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS− unlikely
TPSA 98.1Ų · 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.