4-(4-bromophenyl)-4-oxobutanoic acid
CAS No.：
Cat. No.: SC18051
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Product Name :4-(4-bromophenyl)-4-oxobutanoic acid
Cat. No.: :SC18051
Purity / Specification :—
CAS No. :6340-79-0
MDL No. :MFCD00016563
Molecular Formula :C10H9BrO3
LogP :2.10
Molecular Weight :257.08
TPSA :54.4
Category :Custom Synthesis
HSN Code :—
SMILES Code :O=C(O)CCC(=O)c1ccc(Br)cc1
Melting Point :—
InChI Key : :ZODFRCZNTXLDDW-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✓ 257.1 Da
LogP ≤ 5✓ 2.10
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i88/100
Excellent drug-like profile
Predicted LogP
i2.10log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 54.4Ų · 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.