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CAS 503439-50-7 1-Ethyl ester Methyl-3-MethyliMidazoliuM hexafluorophosphate molecular structure lightbox
CAS RN: 503439-50-7

1-Ethyl ester Methyl-3-MethyliMidazoliuM hexafluorophosphate

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  • Product code: starshine_CAS503439-50-7
  • Purity/Analytical Methods: >99.0%
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503439-50-7 / ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate hexafluorophosphate

Standard CAS: 503439-50-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
503439-50-7
Multi CAS
No
Molecular Formula
C8F6H13N2O2P
Molecular Weight
314.170000
Exact Mass
314.061884
InChI
InChI=1S/C8H13N2O2.F6P/c1-3-12-8(11)6-10-5-4-9(2)7-10;1-7(2,3,4,5)6/h4-5,7H,3,6H2,1-2H3;/q+1;-1
InChIKey
PPSFDMMMCMRACO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
55.81
TPSA
35.11

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
3.26
Consensus LogP
3.13
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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