[email protected]
CAS 1033461-45-8 1-Butyl-3-vinyliMidazoliuM broMide molecular structure lightbox
CAS RN: 1033461-45-8

1-Butyl-3-vinyliMidazoliuM broMide

  • Product code: SSC-004823
GET A QUOTE
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: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1033461-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1033461-45-8 / 1-butyl-3-ethenylimidazol-1-ium bromide

1-Butyl-3-vinyl-1H-imidazol-3-ium bromide | RefChem:431073 | 801-331-0

Standard CAS: 1033461-45-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1033461-45-8
Multi CAS
Yes
Molecular Formula
C9H15BrN2
Molecular Weight
231.130000
Exact Mass
230.041860
SMILES
CCCC[N+]1=CN(C=C1)C=C.[Br-]
InChI
InChI=1S/C9H15N2.BrH/c1-3-5-6-11-8-7-10(4-2)9-11;/h4,7-9H,2-3,5-6H2,1H3;1H/q+1;/p-1
InChIKey
XALVOFYVVOAYPO-UHFFFAOYSA-M
Synonyms
1-Butyl-3-vinyl-1H-imidazol-3-ium bromide RefChem:431073 801-331-0 1-Butyl-3-Vinylimidazolium Bromide 3-Butyl-1-vinyl-1H-imidazol-3-ium bromide

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
45.92
TPSA
8.81

LogP / Solubility

WLOGP
-1.32
MLOGP
-1.16
XLogP3
-1.32
Consensus LogP
-1.27
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-0.5
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.55
Class (SILICOS-IT)
Very 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)
-5.07

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): 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

Customers Also Viewed

Get In Touch

Contact Us