CAS RN: 57489-85-7
1-Aminopyrazin-1-ium 2,4,6-trimethylbenzenesulfonate
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.20260206 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS57489-85-7
- Purity/Analytical Methods: >99.0%
57489-85-7 / pyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
Basic Information
CAS
57489-85-7
Multi CAS
No
Molecular Formula
C13H17N3O3S
Molecular Weight
295.360000
Exact Mass
295.099063
InChI
InChI=1S/C9H12O3S.C4H6N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-7-3-1-6-2-4-7/h4-5H,1-3H3,(H,10,11,12);1-4H,(H2,5,6)/q;+1/p-1
InChIKey
KNWAYNBWEPGRHO-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
73.2
TPSA
99.99
LogP / Solubility
WLOGP
0.6
MLOGP
0.54
XLogP3
0.6
Consensus LogP
0.58
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately 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)
-4.1
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
1.5
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