![CAS 950842-71-4 (5R,6S)-2-Mesityl-5,6-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-iuM tetrafluoroborate 97% molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/950842-71-4.gif)
CAS RN: 950842-71-4
(5R,6S)-2-Mesityl-5,6-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-iuM tetrafluoroborate 97%
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260517 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS950842-71-4
- Purity/Analytical Methods: >99.0%
950842-71-4 / (5R,6S)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
Basic Information
CAS
950842-71-4
Multi CAS
Yes
Molecular Formula
BC26F4H26N3O
Molecular Weight
483.300000
Exact Mass
483.210505
InChI
InChI=1S/C26H26N3O.BF4/c1-18-14-19(2)24(20(3)15-18)29-17-28-23(27-29)16-30-26(22-12-8-5-9-13-22)25(28)21-10-6-4-7-11-21;2-1(3,4)5/h4-15,17,25-26H,16H2,1-3H3;/q+1;-1/t25-,26+;/m1./s1
InChIKey
OBABAEBTRZTTCY-QGLFPKSOSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
23
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
126.71
TPSA
30.93
LogP / Solubility
WLOGP
6.25
MLOGP
5.53
XLogP3
6.25
Consensus LogP
6.01
Log S (ESOL)
-7.06
Class (ESOL)
Insoluble
Log S (Ali)
-8.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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