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1-Ethyl-3-methylimidazolium Hydrogen Sulfate

1-Ethyl-3-methylimidazolium Hydrogen Sulfate

CAS No. :412009-61-1MDL No. :MFCD06798195Formula :C6H12N2O4SBoiling Point :No data availableLinear Structure Formula :-I

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CAS No. :412009-61-1 Brand :Qitai
Formula :C6H12N2O4S M.W :208.24

Introduction

CAS No. :412009-61-1 MDL No. :MFCD06798195
Formula : C6H12N2O4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :HZKDSQCZNUUQIF-UHFFFAOYSA-M
M.W : 208.24 Pubchem ID :16217215
Synonyms :

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.46
TPSA : 94.62 Ų

Pharmacokinetics

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) : -8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.82
Log Po/w (XLOGP3) : -0.93
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : -1.21
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : -0.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.76
Solubility : 35.9 mg/ml ; 0.172 mol/l
Class : Very soluble
Log S (Ali) : -0.57
Solubility : 55.6 mg/ml ; 0.267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.71
Solubility : 41.0 mg/ml ; 0.197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82
Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram: