![CAS 2128740-77-0 (5AR,10bS)-2-mesityl-9-nitro-5a,10b-dihydro-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-2-ium tetrafluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2128740-77-0.png)
CAS RN: 2128740-77-0
(5AR,10bS)-2-mesityl-9-nitro-5a,10b-dihydro-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-2-ium tetrafluoroborate
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260115 | 100mg | In stock | Shanghai, Chengdu | Inquiry | |
| Batchno.20250911 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20250620 | 250mg | In stock | Shanghai, Shenzhen | Inquiry | |
| Batchno.20250531 | 50mg | In stock | Shanghai, Shenzhen | Inquiry | |
| Batchno.20260105 | 50mg / 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2128740-77-0
- Purity/Analytical Methods: >99.0%
2128740-77-0 / (1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene tetrafluoroborate
Basic Information
CAS
2128740-77-0
Multi CAS
No
Molecular Formula
C21H21BF4N4O3
Molecular Weight
464.200000
Exact Mass
464.164283
SMILES
[B-](F)(F)(F)F.CC1=CC(=C(C(=C1)C)N2C=[N+]3[C@@H]4[C@@H](CC5=C4C=C(C=C5)[N+](=O)[O-])OCC3=N2)C
InChI
InChI=1S/C21H21N4O3.BF4/c1-12-6-13(2)20(14(3)7-12)24-11-23-19(22-24)10-28-18-8-15-4-5-16(25(26)27)9-17(15)21(18)23;2-1(3,4)5/h4-7,9,11,18,21H,8,10H2,1-3H3;/q+1;-1/t18-,21+;/m1./s1
InChIKey
FKSLCSHLKRJEDV-WKOQGQMTSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
111.67
TPSA
74.07
LogP / Solubility
WLOGP
4.34
MLOGP
3.85
XLogP3
4.34
Consensus LogP
4.18
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
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)
-2.47
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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