CAS RN: 53213-85-7
3 3′-DIBUTYLTHIACARBOCYANINE IODIDE
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.20250210 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS53213-85-7
- Purity/Analytical Methods: >99.0%
53213-85-7 / (2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
Basic Information
CAS
53213-85-7
Multi CAS
Yes
Molecular Formula
C25H29In2S2
Molecular Weight
548.500000
Exact Mass
548.081690
InChI
InChI=1S/C25H29N2S2.HI/c1-3-5-18-26-20-12-7-9-14-22(20)28-24(26)16-11-17-25-27(19-6-4-2)21-13-8-10-15-23(21)29-25;/h7-17H,3-6,18-19H2,1-2H3;1H/q+1;/p-1
InChIKey
IBLJGRBTLKWIGM-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
128.6
TPSA
7.12
LogP / Solubility
WLOGP
4.26
MLOGP
3.79
XLogP3
4.26
Consensus LogP
4.1
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.72
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)
-3.04
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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