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CAS 145022-45-3 1-Ethyl-3-methylimidazolium Methanesulfonate molecular structure lightbox
CAS RN: 145022-45-3

1-Ethyl-3-methylimidazolium Methanesulfonate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260330 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: ICTE0755
  • Purity/Analytical Methods: >98.0%(N)
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145022-45-3 / 1-ethyl-3-methylimidazol-3-ium;methanesulfonate

Standard CAS: 145022-45-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
145022-45-3
Multi CAS
No
Molecular Formula
C7H14N2O3S
Molecular Weight
206.270000
Exact Mass
206.072513
SMILES
CCN1C=C[N+](=C1)C.CS(=O)(=O)[O-]
InChI
InChI=1S/C6H11N2.CH4O3S/c1-3-8-5-4-7(2)6-8;1-5(2,3)4/h4-6H,3H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
IXLWEDFOKSJYBD-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
46.9
TPSA
66.01

LogP / Solubility

WLOGP
-0.51
MLOGP
-0.44
XLogP3
-0.51
Consensus LogP
-0.49
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
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)
-4.34

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (87.9%): May cause an allergic skin reaction [Warning Sensitization, Skin] H412 (97%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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