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CAS 103768-99-6 3-(2-HYDROXYETHYL)THIAZOLIUM BROMIDE molecular structure lightbox
CAS RN: 103768-99-6

3-(2-HYDROXYETHYL)THIAZOLIUM BROMIDE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250909 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS103768-99-6
  • Purity/Analytical Methods: >99.0%
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103768-99-6 / 2-(1,3-thiazol-3-ium-3-yl)ethanol bromide

DTXSID70551892 | 3-(2-Hydroxyethyl)-1,3-thiazol-3-ium bromide | RefChem:273722

Standard CAS: 103768-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103768-99-6
Multi CAS
No
Molecular Formula
C5H8BrNOS
Molecular Weight
210.090000
Exact Mass
208.951000
SMILES
C1=CSC=[N+]1CCO.[Br-]
InChI
InChI=1S/C5H8NOS.BrH/c7-3-1-6-2-4-8-5-6;/h2,4-5,7H,1,3H2;1H/q+1;/p-1
InChIKey
RZANVUAQQTZJHP-UHFFFAOYSA-M
Synonyms
DTXSID70551892 3-(2-Hydroxyethyl)-1,3-thiazol-3-ium bromide RefChem:273722 DTXCID00502675 3-(2-Hydroxyethyl)thiazolium bromide

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.6
TPSA
24.11

LogP / Solubility

WLOGP
-2.97
MLOGP
-2.61
XLogP3
-2.97
Consensus LogP
-2.85
Log S (ESOL)
0.45
Class (ESOL)
Highly soluble
Log S (Ali)
0.86
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.2
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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