5-bromo-4-chloro-2-fluorobenzoic acid
CAS No.：
Cat. No.: SC23419
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Product Name :5-bromo-4-chloro-2-fluorobenzoic acid
Cat. No.: :SC23419
Purity / Specification :—
CAS No. :289038-22-8
MDL No. :MFCD0067292
Molecular Formula :C7H3BrClFO2
LogP :2.90
Molecular Weight :253.45
TPSA :37.3
Category :Building Blocks
HSN Code :—
SMILES Code :O=C(O)c1cc(Br)c(Cl)cc1F
Melting Point :—
InChI Key : :GJVIVXZNTOVQRG-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✓ 253.5 Da
LogP ≤ 5✓ 2.90
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i84/100
Good drug-like profile
Predicted LogP
i2.90log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 37.3Ų · 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.