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CAS 291756-82-6 2-(TRIFLUOROMETHYL)-1,3-BIS(DIMETHYLAMINO)TRIMETHINIUM HEXAFLUOROPHOSPHATE molecular structure lightbox
CAS RN: 291756-82-6

2-(TRIFLUOROMETHYL)-1,3-BIS(DIMETHYLAMINO)TRIMETHINIUM HEXAFLUOROPHOSPHATE

  • Product code: SSC-131463
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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 291756-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

291756-82-6 / [(Z)-3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium hexafluorophosphate

Standard CAS: 291756-82-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
291756-82-6
Multi CAS
Yes
Molecular Formula
C8F9H14N2P
Molecular Weight
340.170000
Exact Mass
340.075089
InChI
InChI=1S/C8H14F3N2.F6P/c1-12(2)5-7(6-13(3)4)8(9,10)11;1-7(2,3,4,5)6/h5-6H,1-4H3;/q+1;-1
InChIKey
GMWIFDFSXGELQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
59.57
TPSA
6.25

LogP / Solubility

WLOGP
4.72
MLOGP
4.17
XLogP3
4.72
Consensus LogP
4.54
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44

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
1.5

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