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CAS 81517-60-4 1-vinyl-3-ethyliMidazoliuM broMide molecular structure lightbox
CAS RN: 81517-60-4

1-vinyl-3-ethyliMidazoliuM broMide

  • Product code: SSC-189929
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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: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 81517-60-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

81517-60-4 / 1-ethenyl-3-ethylimidazol-3-ium iodide

Standard CAS: 81517-60-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81517-60-4
Multi CAS
Yes
Molecular Formula
C7H11In2
Molecular Weight
250.080000
Exact Mass
249.996700
InChI
InChI=1S/C7H11N2.BrH/c1-3-8-5-6-9(4-2)7-8;/h3,5-7H,1,4H2,2H3;1H/q+1;/p-1
InChIKey
PREZSYXZLYLHNH-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
36.69
TPSA
8.81

LogP / Solubility

WLOGP
-2.1
MLOGP
-1.84
XLogP3
-2.1
Consensus LogP
-2.01
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.09
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.22
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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