2-bromo-1-(4-methoxyphenyl)propan-1-one
CAS No.：
Cat. No.: SC19074
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Product Name :2-bromo-1-(4-methoxyphenyl)propan-1-one
Cat. No.: :SC19074
Purity / Specification :—
CAS No. :21086-33-9
MDL No. :MFCD00790769
Molecular Formula :C10H11BrO2
LogP :2.80
Molecular Weight :243.10
TPSA :26.3
Category :Building Blocks
HSN Code :—
SMILES Code :COc1ccc(C(=O)C(C)Br)cc1
Melting Point :—
InChI Key : :QNCDPGOJVGDTAN-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✓ 243.1 Da
LogP ≤ 5✓ 2.80
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i79/100
Good drug-like profile
Predicted LogP
i2.80log 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.