2-bromo-1-(2-methylphenyl)propan-1-one
CAS No.：
Cat. No.: SC20108
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Product Name :2-bromo-1-(2-methylphenyl)propan-1-one
Cat. No.: :SC20108
Purity / Specification :—
CAS No. :1451-84-9
MDL No. :MFCD12031560
Molecular Formula :C10H11BrO
LogP :3.20
Molecular Weight :227.10
TPSA :17.1
Category :Building Blocks
HSN Code :—
SMILES Code :Cc1ccccc1C(=O)C(C)Br
Melting Point :—
InChI Key : :DAHLZPWQZMVBHH-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✓ 3.20
HBD ≤ 5✓ 0
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i69/100
Moderate — typical building block
Predicted LogP
i3.20log 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.