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CAS 43222-48-6 DIFENZOQUAT METHYLSULFATE molecular structure lightbox
CAS RN: 43222-48-6

DIFENZOQUAT METHYLSULFATE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250118 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS43222-48-6
  • Purity/Analytical Methods: >99.0%
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43222-48-6 / 1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl sulfate

Standard CAS: 43222-48-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
43222-48-6
Multi CAS
Yes
Molecular Formula
C18H20N2O4S
Molecular Weight
360.400000
Exact Mass
360.114378
InChI
InChI=1S/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
XQEMNBNCQVQXMO-UHFFFAOYSA-M

Physical Properties

Physical Description
Colorless to pale yellow odorless solid; [Reference #1] Colorless solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
94.17
TPSA
75.24

LogP / Solubility

WLOGP
2.28
MLOGP
2.02
XLogP3
2.28
Consensus LogP
2.19
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly 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)
-3.3

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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