CAS RN: 1072788-73-8
1-Allyl-3-vinyliMidazoliuM broMide
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1072788-73-8
- Purity/Analytical Methods: >99.0%
1072788-73-8 / 1-ethenyl-3-prop-2-enylimidazol-3-ium bromide
1-Allyl-3-vinylimidazolium bromide | 1-Allyl-3-vinyl-1H-imidazol-3-ium bromide | MFCD30722451
Basic Information
CAS
1072788-73-8
Multi CAS
Yes
Molecular Formula
C8H11BrN2
Molecular Weight
215.090000
Exact Mass
214.010560
SMILES
C=CC[N+]1=CN(C=C1)C=C.[Br-]
InChI
InChI=1S/C8H11N2.BrH/c1-3-5-10-7-6-9(4-2)8-10;/h3-4,6-8H,1-2,5H2;1H/q+1;/p-1
InChIKey
ZPMDZBOORVETFL-UHFFFAOYSA-M
Synonyms
1-Allyl-3-vinylimidazolium bromide
1-Allyl-3-vinyl-1H-imidazol-3-ium bromide
MFCD30722451
SCHEMBL3795794
SCHEMBL3795798
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
-1.7
XLogP3
-1.93
Consensus LogP
-1.85
Log S (ESOL)
-0.09
Class (ESOL)
Very soluble
Log S (Ali)
0.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.19
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)
-5.41
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
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