CAS RN: 856614-13-6
1 2 4-TRIMETHYLPYRAZOLIUM METHYLSULFATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250428 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS856614-13-6
- Purity/Analytical Methods: >99.0%
856614-13-6 / methyl sulfate;1,2,4-trimethylpyrazol-2-ium
Basic Information
CAS
856614-13-6
Multi CAS
No
Molecular Formula
C7H14N2O4S
Molecular Weight
222.260000
Exact Mass
222.067428
InChI
InChI=1S/C6H11N2.CH4O4S/c1-6-4-7(2)8(3)5-6;1-5-6(2,3)4/h4-5H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
CBKJDTFDVVXSJR-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
48.03
TPSA
75.24
LogP / Solubility
WLOGP
-0.75
MLOGP
-0.66
XLogP3
-0.75
Consensus LogP
-0.72
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.61
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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