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CAS 14933-76-7 3-ETHYL-2-METHYLBENZOTHIAZOLIUM P-TOLUENESULFONATE molecular structure lightbox
CAS RN: 14933-76-7

3-ETHYL-2-METHYLBENZOTHIAZOLIUM P-TOLUENESULFONATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250904 50mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS14933-76-7
  • Purity/Analytical Methods: >99.0%
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14933-76-7 / 3-ethyl-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate

Standard CAS: 14933-76-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14933-76-7
Multi CAS
No
Molecular Formula
C17H19NO3S2
Molecular Weight
349.500000
Exact Mass
349.080636
SMILES
CC[N+]1=C(SC2=CC=CC=C21)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI
InChI=1S/C10H12NS.C7H8O3S/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
NJSVJXQJFLLFCG-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91.57
TPSA
61.08

LogP / Solubility

WLOGP
3.42
MLOGP
3.02
XLogP3
3.42
Consensus LogP
3.29
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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