2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide
CAS No.：
Cat. No.: SC21144
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Product Name :2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide
Cat. No.: :SC21144
Purity / Specification :—
CAS No. :16311-68-5
MDL No. :—
Molecular Formula :C13H17BrNOS
LogP :-1.07
Molecular Weight :315.25
TPSA :52.4
Category :Building Blocks
HSN Code :—
SMILES Code :CC1=C(SC=[N+]1CC2=CC=CC=C2)CCO.[Br-]
Melting Point :—
InChI Key : :UMJPGEPKNLGAPW-UHFFFAOYSA-M
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✓ 315.2 Da
LogP ≤ 5✓ -1.07
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i75/100
Good drug-like profile
Predicted LogP
i-1.07log units
Hydrophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 52.4Ų · 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.