![CAS 1787246-78-9 “(5aS,10bR)-2-(2,6-Diethylphenyl)-5a,10b-dihydro-4H,6Hindeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium Tetrafluoroborate,99%e.e.” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1787246-78-9.gif)
CAS RN: 1787246-78-9
“(5aS,10bR)-2-(2,6-Diethylphenyl)-5a,10b-dihydro-4H,6Hindeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium Tetrafluoroborate,99%e.e.”
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250714 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260419 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20260507 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250202 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250528 | 50mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1787246-78-9
- Purity/Analytical Methods: >99.0%
1787246-78-9 / (1R,9S)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
Basic Information
CAS
1787246-78-9
Multi CAS
No
Molecular Formula
C22H24BF4N3O
Molecular Weight
433.300000
Exact Mass
433.194855
SMILES
[B-](F)(F)(F)F.CCC1=C(C(=CC=C1)CC)N2C=[N+]3[C@H]4[C@H](CC5=CC=CC=C45)OCC3=N2
InChI
InChI=1S/C22H24N3O.BF4/c1-3-15-9-7-10-16(4-2)21(15)25-14-24-20(23-25)13-26-19-12-17-8-5-6-11-18(17)22(19)24;2-1(3,4)5/h5-11,14,19,22H,3-4,12-13H2,1-2H3;/q+1;-1/t19-,22+;/m0./s1
InChIKey
KKSQCAFJGFNWAN-MGBOEYOKSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
109.56
TPSA
30.93
LogP / Solubility
WLOGP
4.63
MLOGP
4.1
XLogP3
4.63
Consensus LogP
4.45
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.68
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)
-2.08
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
4.5
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