2-bromo-1-phenylbutan-1-one
CAS No.：
Cat. No.: SC19076
Available on Request
Price on Request
Contact us for pricing, MOQ, and lead time
Product Name :2-bromo-1-phenylbutan-1-one
Cat. No.: :SC19076
Purity / Specification :—
CAS No. :877-35-0
MDL No. :MFCD00086353
Molecular Formula :C10H11BrO
LogP :3.30
Molecular Weight :227.10
TPSA :17.1
Category :API Impurities
HSN Code :—
SMILES Code :CCC(Br)C(=O)c1ccccc1
Melting Point :—
InChI Key : :NDHOJNYNXYLUCR-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✓ 227.1 Da
LogP ≤ 5✓ 3.30
HBD ≤ 5✓ 0
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i67/100
Moderate — typical building block
Predicted LogP
i3.30log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 17.1Ų · 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.