CAS RN: 2654-52-6
2,3-dimethylbenzothiazolium p-toluenesulphonate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250502 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2654-52-6
- Purity/Analytical Methods: >99.0%
2654-52-6 / 2,3-dimethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
Basic Information
CAS
2654-52-6
Multi CAS
No
Molecular Formula
C16H17NO3S2
Molecular Weight
335.400000
Exact Mass
335.064986
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=[N+](C2=CC=CC=C2S1)C
InChI
InChI=1S/C9H10NS.C7H8O3S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
GYHJFWZSCIYJKD-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
86.88
TPSA
61.08
LogP / Solubility
WLOGP
2.93
MLOGP
2.6
XLogP3
2.93
Consensus LogP
2.82
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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)
-2.68
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
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