CAS RN: 53213-79-9
3,3′-DIPROPYLOXACARBOCYANINE IODIDE
Product Availability
Available package options are listed below.
1 package records1 with current stock
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250114 | 100mg | In stock | Shanghai, Shandong, Chongqing | Inquiry |
- Product code: starshine_CAS53213-79-9
- Purity/Analytical Methods: >99.0%
53213-79-9 / (2E)-3-propyl-2-[(E)-3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
Basic Information
CAS
53213-79-9
Multi CAS
Yes
Molecular Formula
C23H25In2O2
Molecular Weight
488.400000
Exact Mass
488.096080
InChI
InChI=1S/C23H25N2O2.HI/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h5-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1
InChIKey
LWWWYHFXRJVZBL-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
108.52
TPSA
29.49
LogP / Solubility
WLOGP
2.3
MLOGP
2.06
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 53213-92-6 3-PENTYL-2-((1E,3E)-5-[3-PENTYL-1,3-BENZOXAZOL-2(3H)-YLIDENE]-1,3-PENTADIENYL)-1,3-BENZOXAZOL-3-IUM IODIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53213-92-6.gif)
