CAS RN: 925230-47-3
1H-IMidazoliuM, 3-butyl-1-Methyl-, 4-Methylbenzenesulfonate
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260103 | 25g | In stock | Hebei | Inquiry |
- Product code: starshine_CAS925230-47-3
- Purity/Analytical Methods: >99.0%
925230-47-3 / 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate
Basic Information
CAS
925230-47-3
Multi CAS
Yes
Molecular Formula
C15H22N2O3S
Molecular Weight
310.400000
Exact Mass
310.135114
InChI
InChI=1S/C8H15N2.2C7H8O3S/c1-3-4-5-10-7-6-9(2)8-10;2*1-6-2-4-7(5-3-6)11(8,9)10/h6-8H,3-5H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1
InChIKey
ZKWKEAOIEUGCNJ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
79.66
TPSA
66.01
LogP / Solubility
WLOGP
2.01
MLOGP
1.78
XLogP3
2.01
Consensus LogP
1.93
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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