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CAS 100894-64-2 1-Allyl-3-vinyliMidazoliuM chloride molecular structure lightbox
CAS RN: 100894-64-2

1-Allyl-3-vinyliMidazoliuM chloride

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250328 100g In stock Inquiry
Batchno.20250518 1g In stock Inquiry
Batchno.20260525 25g In stock Inquiry
Batchno.20260526 500g In stock Inquiry
Batchno.20260625 5g In stock Inquiry
  • Product code: SSC-001628
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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: ＞97%
  • 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 100894-64-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

100894-64-2 / 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride

RefChem:496613 | 3-Allyl-1-vinyl-1H-imidazol-3-ium Chloride | 998-036-3

Standard CAS: 100894-64-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100894-64-2
Multi CAS
Yes
Molecular Formula
C8H11ClN2
Molecular Weight
170.640000
Exact Mass
170.061076
SMILES
C=CC[N+]1=CN(C=C1)C=C.[Cl-]
InChI
InChI=1S/C8H11N2.ClH/c1-3-5-10-7-6-9(4-2)8-10;/h3-4,6-8H,1-2,5H2;1H/q+1;/p-1
InChIKey
JPYCEKOMLYESGW-UHFFFAOYSA-M
Synonyms
RefChem:496613 3-Allyl-1-vinyl-1H-imidazol-3-ium Chloride 998-036-3 1-ALLYL-3-VINYLIMIDAZOLIUM CHLORIDE 1-Allyl-3-vinyl-3-imidazolium Chloride

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
41.21
TPSA
8.81

LogP / Solubility

WLOGP
-1.93
MLOGP
-1.71
XLogP3
-1.93
Consensus LogP
-1.86
Log S (ESOL)
0.18
Class (ESOL)
Highly soluble
Log S (Ali)
0.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.48
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)
-5.13

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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