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CAS 681856-28-0 1-Ethyl-3-methylimidazolium Trifluoro(trifluoromethyl)borate molecular structure lightbox
CAS RN: 681856-28-0

1-Ethyl-3-methylimidazolium Trifluoro(trifluoromethyl)borate

  • Product code: SSC-177909
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 681856-28-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shanghai Inquiry

681856-28-0 / 1-ethyl-3-methylimidazol-3-ium;trifluoro(trifluoromethyl)boranuide

Standard CAS: 681856-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
681856-28-0
Multi CAS
No
Molecular Formula
BC7F6H11N2
Molecular Weight
247.980000
Exact Mass
248.091948
InChI
InChI=1S/C6H11N2.CBF6/c1-3-8-5-4-7(2)6-8;3-1(4,5)2(6,7)8/h4-6H,3H2,1-2H3;/q+1;-1
InChIKey
YTANZWHOSGQGAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.42
TPSA
8.81

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-2.62

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

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