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CAS 159269-48-4 1,4-Diazoniabicyclo[2.2.2]octane, 1-fluoro-4-methyl-, tetrafluoroborate(1-) (1:2) molecular structure lightbox
CAS RN: 159269-48-4

1,4-Diazoniabicyclo[2.2.2]octane, 1-fluoro-4-methyl-, tetrafluoroborate(1-) (1:2)

  • Product code: SSC-067261
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g, 500g
  • Available purity: ≥95%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 159269-48-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
5g ≥95% 5 In Stock Shenzhen Inquiry
10g ≥95% 5 In Stock Shanghai Inquiry
25g ≥95% 5 In Stock Shanghai Inquiry
100g ≥95% 5 In Stock Shanghai Inquiry
500g ≥95% 3 In Stock Shenzhen Inquiry

159269-48-4 / 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane ditetrafluoroborate

Standard CAS: 159269-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159269-48-4
Multi CAS
No
Molecular Formula
C7H15B2F9N2
Molecular Weight
319.820000
Exact Mass
320.127762
SMILES
[B-](F)(F)(F)F.[B-](F)(F)(F)F.C[N+]12CC[N+](CC1)(CC2)F
InChI
InChI=1S/C7H15FN2.2BF4/c1-9-2-5-10(8,6-3-9)7-4-9;2*2-1(3,4)5/h2-7H2,1H3;;/q+2;2*-1
InChIKey
IOFVFPDMQWZSPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
1
H-bond acceptors
11
Molar refractivity
57.13
TPSA
0.0000

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.76
Consensus LogP
2.65
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
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)
-2.71

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
3.5

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