CAS RN: 61546-09-6
1-octyl-2,3-dimethylimidazolium bromide
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS61546-09-6
- Purity/Analytical Methods: >99.0%
61546-09-6 / 1,2-dimethyl-3-octylimidazol-1-ium bromide
Basic Information
CAS
61546-09-6
Multi CAS
Yes
Molecular Formula
BC13H25Rn2
Molecular Weight
289.250000
Exact Mass
288.120110
InChI
InChI=1S/C13H25N2.BrH/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;/h11-12H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKey
TYWZIJAGACLXPS-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
63.72
TPSA
8.81
LogP / Solubility
WLOGP
-0.01
XLogP3
-0.01
Consensus LogP
-0.01
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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