Methyl 5-bromo-2-fluoro-4-methylbenzoate
CAS No.：
Cat. No.: SC23407
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Product Name :Methyl 5-bromo-2-fluoro-4-methylbenzoate
Cat. No.: :SC23407
Purity / Specification :—
CAS No. :478374-76-4
MDL No. :MFCD2370314
Molecular Formula :C9H8BrFO2
LogP :2.90
Molecular Weight :247.06
TPSA :26.3
Category :Building Blocks
HSN Code :—
SMILES Code :COC(=O)c1cc(Br)c(C)cc1F
Melting Point :—
InChI Key : :HXRZJJNEXLYOBD-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✓ 247.1 Da
LogP ≤ 5✓ 2.90
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i81/100
Good drug-like profile
Predicted LogP
i2.90log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 26.3Ų · 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.