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CAS 882980-43-0 2-Benzyloxy-1-methylpyridinium Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 882980-43-0

2-Benzyloxy-1-methylpyridinium Trifluoromethanesulfonate

  • Product code: SSC-198857
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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: 5g
  • 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 882980-43-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

882980-43-0 / 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate

Standard CAS: 882980-43-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
882980-43-0
Multi CAS
No
Molecular Formula
C14F3H14NO4S
Molecular Weight
349.330000
Exact Mass
349.059564
InChI
InChI=1S/C13H14NO.CHF3O3S/c1-14-10-6-5-9-13(14)15-11-12-7-3-2-4-8-12;2-1(3,4)8(5,6)7/h2-10H,11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKey
DUXHYQYOPHEFGC-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
74.14
TPSA
70.31

LogP / Solubility

WLOGP
2.14
MLOGP
1.9
XLogP3
2.14
Consensus LogP
2.06
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

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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