![CAS 1352035-31-4 5,6-Dihydro-2-(2,3,4,5,6-pentafluorophenyl)-8H-1,2,4-triazolo[3,4-c][1,4]oxazinium tetrafluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1352035-31-4.gif)
CAS RN: 1352035-31-4
5,6-Dihydro-2-(2,3,4,5,6-pentafluorophenyl)-8H-1,2,4-triazolo[3,4-c][1,4]oxazinium tetrafluoroborate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-043154
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
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1352035-31-4 / 2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
Basic Information
CAS
1352035-31-4
Multi CAS
No
Molecular Formula
C11H7BF9N3O
Molecular Weight
378.990000
Exact Mass
379.053846
SMILES
[B-](F)(F)(F)F.C1COCC2=NN(C=[N+]21)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C11H7F5N3O.BF4/c12-6-7(13)9(15)11(10(16)8(6)14)19-4-18-1-2-20-3-5(18)17-19;2-1(3,4)5/h4H,1-3H2;/q+1;-1
InChIKey
RWFHWKIWBBWNKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
63.39
TPSA
30.93
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.69
Consensus LogP
2.59
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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
Yes
Log Kp (skin permeation)
-3.13
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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![CAS 1352040-89-1 9,9′-Bis([1,1′-biphenyl]-3-yl)-3,3′-bi-9H-carbazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1352040-89-1.gif)
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