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CAS 783321-71-1 1-Ethyl-2,3-diMethyliMidazoliuM tosylate [EDiMIM] [TOS] molecular structure lightbox
CAS RN: 783321-71-1

1-Ethyl-2,3-diMethyliMidazoliuM tosylate [EDiMIM] [TOS]

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2 package records0 with current stock1 grade group
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Batchno.20260320 1g Out of stock Inquiry
Batchno.20251114 5g Out of stock Inquiry
  • Product code: starshine_CAS783321-71-1
  • Purity/Analytical Methods: >99.0%
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783321-71-1 / 1-ethyl-2,3-dimethylimidazol-3-ium;4-methylbenzenesulfonate

Standard CAS: 783321-71-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
783321-71-1
Multi CAS
No
Molecular Formula
C14H20N2O3S
Molecular Weight
296.390000
Exact Mass
296.119464
InChI
InChI=1S/C7H13N2.C7H8O3S/c1-4-9-6-5-8(3)7(9)2;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
AZQCHGLNVRXAOE-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
75.16
TPSA
66.01

LogP / Solubility

WLOGP
1.54
MLOGP
1.37
XLogP3
1.54
Consensus LogP
1.48
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

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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