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CAS 475681-62-0 1-Butyl-4-methylpyridinium Bis(trifluoromethanesulfonyl)imide molecular structure lightbox
CAS RN: 475681-62-0

1-Butyl-4-methylpyridinium Bis(trifluoromethanesulfonyl)imide

  • Product code: SSC-154550
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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: 1g
  • 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 475681-62-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

475681-62-0 / bis(trifluoromethylsulfonyl)azanide;1-butyl-4-methylpyridin-1-ium

Standard CAS: 475681-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
475681-62-0
Multi CAS
No
Molecular Formula
C12F6H16N2O4S2
Molecular Weight
430.400000
Exact Mass
430.045568
InChI
InChI=1S/C10H16N.C2F6NO4S2/c1-3-4-7-11-8-5-10(2)6-9-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
InChIKey
PQABPVGVABDFHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
79.59
TPSA
86.26

LogP / Solubility

WLOGP
3.14
MLOGP
2.79
XLogP3
3.14
Consensus LogP
3.02
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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