![CAS 138169-43-4 5-[3-(Aarboxymethoxy)phenyl]-3-(4,5-dimethyl-2-thiazolyl)-2-(4-sulfophenyl)-2H-tetrazolium inner salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/138169-43-4.gif)
CAS RN: 138169-43-4
5-[3-(Aarboxymethoxy)phenyl]-3-(4,5-dimethyl-2-thiazolyl)-2-(4-sulfophenyl)-2H-tetrazolium inner salt
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251209 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS138169-43-4
- Purity/Analytical Methods: >99.0%
138169-43-4 / 4-[5-[3-(carboxymethoxy)phenyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)tetrazol-3-ium-2-yl]benzenesulfonate
Basic Information
CAS
138169-43-4
Multi CAS
No
Molecular Formula
C20H17N5O6S2
Molecular Weight
487.500000
Exact Mass
487.062026
SMILES
CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC(=CC=C4)OCC(=O)O)C
InChI
InChI=1S/C20H17N5O6S2/c1-12-13(2)32-20(21-12)25-23-19(14-4-3-5-16(10-14)31-11-18(26)27)22-24(25)15-6-8-17(9-7-15)33(28,29)30/h3-10H,11H2,1-2H3,(H-,26,27,28,29,30)
InChIKey
APRZHQXAAWPYHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
1
Molar refractivity
114.57
TPSA
151.21
LogP / Solubility
WLOGP
1.65
MLOGP
1.49
XLogP3
4.8
Consensus LogP
2.65
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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