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CAS 403842-84-2 1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 403842-84-2

1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate

  • Product code: SSC-148541
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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: 25g
  • Available purity: ＞97%
  • 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 403842-84-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

403842-84-2 / 1-methyl-3-octylimidazol-1-ium;trifluoromethanesulfonate

Standard CAS: 403842-84-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
403842-84-2
Multi CAS
Yes
Molecular Formula
C13F3H23N2O3S
Molecular Weight
344.400000
Exact Mass
344.138148
InChI
InChI=1S/C12H23N2.CHF3O3S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2-1(3,4)8(5,6)7/h10-12H,3-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKey
BCVMAYRUJBXMAP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
74.74
TPSA
66.01

LogP / Solubility

WLOGP
2.72
MLOGP
2.41
XLogP3
2.72
Consensus LogP
2.62
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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