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CAS 34311-88-1 1-ethyl-3-vinylimidazolium bromide molecular structure lightbox
CAS RN: 34311-88-1

1-ethyl-3-vinylimidazolium bromide

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  • Product code: LINE914009
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34311-88-1 / 1-ethenyl-3-ethyl-1,2-dihydroimidazol-1-ium bromide

Standard CAS: 34311-88-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34311-88-1
Multi CAS
Yes
Molecular Formula
BC7H13Rn2
Molecular Weight
205.100000
Exact Mass
204.026210
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
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.55
TPSA
7.68

LogP / Solubility

WLOGP
-3.22
MLOGP
-2.83
XLogP3
-3.22
Consensus LogP
-3.09
Log S (ESOL)
1.05
Class (ESOL)
Highly soluble
Log S (Ali)
1.08
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.44
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)
-6.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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