CAS RN: 53213-81-3
3,3′-DIPENTYLOXACARBOCYANINE IODIDE
Product Availability
Available package options are listed below.
1 package records1 with current stock
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260119 | 100mg | In stock | Shanghai | Inquiry |
- Product code: SSC-160422
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
53213-81-3 / 3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
Basic Information
CAS
53213-81-3
Multi CAS
Yes
Molecular Formula
C27H33In2O2
Molecular Weight
544.500000
Exact Mass
544.158680
InChI
InChI=1S/C27H33N2O2.HI/c1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3;1H/q+1;/p-1
InChIKey
CDLMLYASVIQVPH-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.37
Rotatable bonds
10
H-bond acceptors
3
Molar refractivity
126.99
TPSA
29.49
LogP / Solubility
WLOGP
3.86
MLOGP
3.44
XLogP3
3.86
Consensus LogP
3.72
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
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)
-3.3
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)
