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CAS 951020-87-4 (OEt)2Im-PF6 molecular structure lightbox
CAS RN: 951020-87-4

(OEt)2Im-PF6

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Batchno.20251012 5g Out of stock Inquiry
  • Product code: starshine_CAS951020-87-4
  • Purity/Analytical Methods: >99.0%
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951020-87-4 / 1,3-diethoxyimidazol-1-ium hexafluorophosphate

Standard CAS: 951020-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
951020-87-4
Multi CAS
No
Molecular Formula
C7F6H13N2O2P
Molecular Weight
302.150000
Exact Mass
302.061884
InChI
InChI=1S/C7H13N2O2.F6P/c1-3-10-8-5-6-9(7-8)11-4-2;1-7(2,3,4,5)6/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKey
OCMLXXOSZWGVIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
52.44
TPSA
27.27

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
3.06
Consensus LogP
2.94
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-2.39

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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