CAS RN: 439937-63-0
4-(3-BUTYL-1-IMIDAZOLIO)-1-BUTANESULFONI
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250118 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS439937-63-0
- Purity/Analytical Methods: >99.0%
439937-63-0 / 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
Basic Information
CAS
439937-63-0
Multi CAS
Yes
Molecular Formula
C12F3H21N2O6S2
Molecular Weight
410.400000
Exact Mass
410.079313
InChI
InChI=1S/C11H20N2O3S.CHF3O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16;2-1(3,4)8(5,6)7/h8-9,11H,2-7,10H2,1H3;(H,5,6,7)
InChIKey
JJUNHKAVFOFCHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
80.94
TPSA
120.38
LogP / Solubility
WLOGP
1.3
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-4.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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