![CAS 757960-10-4 2-[2-[2-Chloro-3-[2-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclopenten-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium inner salt sodium salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/757960-10-4.gif)
CAS RN: 757960-10-4
2-[2-[2-Chloro-3-[2-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclopenten-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium inner salt sodium salt
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.20250306 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS757960-10-4
- Purity/Analytical Methods: >99.0%
757960-10-4 / sodium 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
Basic Information
CAS
757960-10-4
Multi CAS
Yes
Molecular Formula
C37H44CLN2NAO6S2
Molecular Weight
735.300000
Exact Mass
734.222702
InChI
InChI=1S/C37H45ClN2O6S2.Na/c1-36(2)29-13-5-7-15-31(29)39(23-9-11-25-47(41,42)43)33(36)21-19-27-17-18-28(35(27)38)20-22-34-37(3,4)30-14-6-8-16-32(30)40(34)24-10-12-26-48(44,45)46;/h5-8,13-16,19-22H,9-12,17-18,23-26H2,1-4H3,(H-,41,42,43,44,45,46);/q;+1/p-1
InChIKey
MIOUAELAUIYKFC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
13
H-bond acceptors
7
Molar refractivity
191.09
TPSA
120.65
LogP / Solubility
WLOGP
4.17
MLOGP
3.73
XLogP3
4.17
Consensus LogP
4.02
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-8.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.46
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-4.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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