CAS RN: 1961266-44-3
Umemoto
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-092668
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, 5g, 10g, 25g
- Available purity: ≥98%
- 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.
1961266-44-3 / 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoromethanesulfonate
Basic Information
CAS
1961266-44-3
Multi CAS
No
Molecular Formula
C14H6F8O3S2
Molecular Weight
438.300000
Exact Mass
437.963062
SMILES
C1=CC2=C(C=C1F)C3=C([S+]2C(F)(F)F)C=CC(=C3)F.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C13H6F5S.CHF3O3S/c14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18;2-1(3,4)8(5,6)7/h1-6H;(H,5,6,7)/q+1;/p-1
InChIKey
WLVWCXRDONBKDB-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
13
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
80.9
TPSA
57.2
LogP / Solubility
WLOGP
5.55
MLOGP
4.91
XLogP3
5.55
Consensus LogP
5.34
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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![CAS 1962925-29-6 (2S)-2-[[(2S)-6,8-Difluoro-1,2,3,4-tetrahydro-2-naphthalenyl]amino]-N-[1-[2-[(2,2-dimethylpropyl)amino]-1,1-dimethylethyl]-1H-imidazol-4-yl]pentanamide dihydrobromide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1962925-29-6.gif)