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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
52193-54-1 / pyridin-1-ium;trifluoromethanesulfonate
Basic Information
CAS
52193-54-1
Multi CAS
Yes
Molecular Formula
C6F3H6NO3S
Molecular Weight
229.180000
Exact Mass
229.002049
InChI
InChI=1S/C5H5N.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)
InChIKey
YWVYZMVYXAVAKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.75
TPSA
71.34
LogP / Solubility
WLOGP
0.55
MLOGP
0.49
XLogP3
0.55
Consensus LogP
0.53
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
