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CAS 1804970-28-2 Ethyl(dimethyl)(2-phenylethyl)ammonium Bis(trifluoromethanesulfonyl)imide molecular structure lightbox
CAS RN: 1804970-28-2

Ethyl(dimethyl)(2-phenylethyl)ammonium Bis(trifluoromethanesulfonyl)imide

  • Product code: SSC-081309
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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 1804970-28-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1804970-28-2 / bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium

Standard CAS: 1804970-28-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1804970-28-2
Multi CAS
No
Molecular Formula
C14H20F6N2O4S2
Molecular Weight
458.400000
Exact Mass
458.076868
SMILES
CC[N+](C)(C)CCC1=CC=CC=C1.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C12H20N.C2F6NO4S2/c1-4-13(2,3)11-10-12-8-6-5-7-9-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9H,4,10-11H2,1-3H3;/q+1;-1
InChIKey
XVNMSYLRWLNKMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
90.97
TPSA
82.38

LogP / Solubility

WLOGP
3.38
MLOGP
3.01
XLogP3
3.38
Consensus LogP
3.26
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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