![CAS 1449522-21-7 (5S)-5,6-dihydro-5-(1-methylpropyl)-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/2023/05/1449522-21-7.gif)
CAS RN: 1449522-21-7
(5S)-5,6-dihydro-5-(1-methylpropyl)-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.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260309 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS1449522-21-7
- Purity/Analytical Methods: >99.0%
1449522-21-7 / (5S)-5-butan-2-yl-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
1449522-21-7
Multi CAS
No
Molecular Formula
C15H15BF9N3O
Molecular Weight
435.100000
Exact Mass
435.116446
SMILES
[B-](F)(F)(F)F.CCC(C)[C@H]1COCC2=NN(C=[N+]12)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C15H15F5N3O.BF4/c1-3-7(2)8-4-24-5-9-21-23(6-22(8)9)15-13(19)11(17)10(16)12(18)14(15)20;2-1(3,4)5/h6-8H,3-5H2,1-2H3;/q+1;-1/t7?,8-;/m1./s1
InChIKey
KQNADJHAPQZYLT-LTTWWRRRSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
81.88
TPSA
30.93
LogP / Solubility
WLOGP
4.27
MLOGP
3.79
XLogP3
4.27
Consensus LogP
4.11
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
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)
-2.34
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
3.5
Customers Also Viewed
-
AZ82
- CAS RN: 1449578-65-7
- Product Code: starshine_CAS1449578-65-7
- Purity/Analytical method: >99.0%
-
4-Bromo-7-Fluoro-5-Methyl-1H-Indole
- CAS RN: 1449581-02-5
- Product Code: starshine_CAS1449581-02-5
- Purity/Analytical method: >99.0%
-
BOC-(2S,3S)-3-HYDROXYPYRROLIDINE-2-CARBOXYLIC ACID METHYL ESTER
- CAS RN: 1449588-25-3
- Product Code: SSC-056340
-
SMN-C3
- CAS RN: 1449597-34-5
- Product Code: starshine_CAS1449597-34-5
- Purity/Analytical method: >99.0%
-
RO6885247)
- CAS RN: 1449598-06-4
- Product Code: starshine_CAS1449598-06-4
- Purity/Analytical method: >99.0%
-
![CAS 1449598-75-7 ethyl 4-chloro-6-methylpyrazolo[1,5-a]pyrazine-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1449598-75-7.gif)
ethyl 4-chloro-6-methylpyrazolo[1,5-a]pyrazine-2-carboxylate
- CAS RN: 1449598-75-7
- Product Code: SSC-056341