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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 lightbox
CAS RN: 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

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251206 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS53213-92-6
  • Purity/Analytical Methods: >99.0%
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53213-92-6 / (2Z)-3-pentyl-2-[(2E,4E)-5-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole iodide

Standard CAS: 53213-92-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53213-92-6
Multi CAS
Yes
Molecular Formula
C29H35In2O2
Molecular Weight
570.500000
Exact Mass
570.174330
InChI
InChI=1S/C29H35N2O2.HI/c1-3-5-14-22-30-24-16-10-12-18-26(24)32-28(30)20-8-7-9-21-29-31(23-15-6-4-2)25-17-11-13-19-27(25)33-29;/h7-13,16-21H,3-6,14-15,22-23H2,1-2H3;1H/q+1;/p-1
InChIKey
WSRFDTBIGBFQOK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.34
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
136.13
TPSA
29.49

LogP / Solubility

WLOGP
4.41
MLOGP
3.93
XLogP3
4.41
Consensus LogP
4.25
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.35
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)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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