CAS RN: 53213-82-4
3,3′-DIHEXYLOXACARBOCYANINE IODIDE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS53213-82-4
- Purity/Analytical Methods: >99.0%
53213-82-4 / 3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
Basic Information
CAS
53213-82-4
Multi CAS
Yes
Molecular Formula
C29H37In2O2
Molecular Weight
572.500000
Exact Mass
572.189980
InChI
InChI=1S/C29H37N2O2.HI/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;1H/q+1;/p-1
InChIKey
XVLXYDXJEKLXHN-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.41
Rotatable bonds
12
H-bond acceptors
3
Molar refractivity
136.23
TPSA
29.49
LogP / Solubility
WLOGP
4.64
MLOGP
4.13
XLogP3
4.64
Consensus LogP
4.47
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
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)
