CAS RN: 212333-72-7
N,N,N’,N’-Tetramethyl-S-(1-oxido-2-pyridyl)thiouronium Hexafluorophosphate
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-101434
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 | Beijing | Inquiry |
212333-72-7 / [dimethylamino-(1-oxidopyridin-1-ium-2-yl)sulfanylmethylidene]-dimethylazanium hexafluorophosphate
Basic Information
CAS
212333-72-7
Multi CAS
No
Molecular Formula
C10H16F6N3OPS
Molecular Weight
371.290000
Exact Mass
371.065589
SMILES
CN(C)C(=[N+](C)C)SC1=CC=CC=[N+]1[O-].F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C10H16N3OS.F6P/c1-11(2)10(12(3)4)15-9-7-5-6-8-13(9)14;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1
InChIKey
UCOGEMMJHLHOAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
75.63
TPSA
33.19
LogP / Solubility
WLOGP
3.98
MLOGP
3.53
XLogP3
3.98
Consensus LogP
3.83
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble
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
Yes
Log Kp (skin permeation)
-2.16
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
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