CAS RN: 22268-66-2
3,3′-DIETHYLTHIATRICARBOCYANINE PERCHLORATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260326 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS22268-66-2
- Purity/Analytical Methods: >99.0%
22268-66-2 / (2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole perchlorate
Basic Information
CAS
22268-66-2
Multi CAS
No
Molecular Formula
C25H25ClN2O4S2
Molecular Weight
517.100000
Exact Mass
516.094427
SMILES
CCN\1C2=CC=CC=C2S/C1=C\C=C\C=C\C=C\C3=[N+](C4=CC=CC=C4S3)CC.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C25H25N2S2.ClHO4/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;2-1(3,4)5/h5-19H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
PZQHZVAROUTGBU-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
128.41
TPSA
99.36
LogP / Solubility
WLOGP
2.05
MLOGP
1.84
XLogP3
2.05
Consensus LogP
1.98
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
-
Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester
- CAS RN: 222714-37-6
- Product Code: SSC-107383
-
SZL P1-41
- CAS RN: 222716-34-9
- Product Code: starshine_CAS222716-34-9
- Purity/Analytical method: >99.0%
-
NOLADIN ETHER
- CAS RN: 222723-55-9
- Product Code: starshine_CAS222723-55-9
- Purity/Analytical method: >99.0%
-
![CAS 222714-37-6 Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/222714-37-6.gif)
