CAS RN: 528818-81-7
1-Butyl-3-MethyliMidazoliuM hydroxide
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS528818-81-7
- Purity/Analytical Methods: >99.0%
528818-81-7 / 1-butyl-3-methylimidazol-3-ium hydroxide
Basic Information
CAS
528818-81-7
Multi CAS
No
Molecular Formula
C8H16N2O
Molecular Weight
156.230000
Exact Mass
156.126263
InChI
InChI=1S/C8H15N2.H2O/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H2/q+1;/p-1
InChIKey
BXOAIZOIDUQOFA-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.45
TPSA
38.81
LogP / Solubility
WLOGP
0.94
MLOGP
0.82
XLogP3
0.94
Consensus LogP
0.9
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-3.01
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
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