CAS RN: 827320-61-6
N-butylsulfonate PyridiniuM hydrogensulfate
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.20260105 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong, Guangdong | Inquiry |
- Product code: starshine_CAS827320-61-6
- Purity/Analytical Methods: >99.0%
827320-61-6 / butane-1-sulfonate;hydrogen sulfate;pyridin-1-ium
Basic Information
CAS
827320-61-6
Multi CAS
Yes
Molecular Formula
C9H16NO7S2
Molecular Weight
314.400000
Exact Mass
314.036819
InChI
InChI=1S/C9H13NO3S.H2O4S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;1-5(2,3)4/h1-3,6-7H,4-5,8-9H2;(H2,1,2,3,4)
InChIKey
QPABZHYKFUAWHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
64.8
TPSA
148.77
LogP / Solubility
WLOGP
-0.16
MLOGP
-0.13
XLogP3
-0.16
Consensus LogP
-0.15
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-4.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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