![CAS 2828438-91-9 (R)-5-Benzyl-2-(2,4,6-trichlorophenyl)-5,6-dihydro-8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium tetrafluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2828438-91-9.gif)
CAS RN: 2828438-91-9
(R)-5-Benzyl-2-(2,4,6-trichlorophenyl)-5,6-dihydro-8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium tetrafluoroborate
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2828438-91-9
- Purity/Analytical Methods: >99.0%
2828438-91-9 / (5R)-5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
Basic Information
CAS
2828438-91-9
Multi CAS
No
Molecular Formula
C18H15BCl3F4N3O
Molecular Weight
482.500000
Exact Mass
481.030988
SMILES
[B-](F)(F)(F)F.C1[C@H]([N+]2=CN(N=C2CO1)C3=C(C=C(C=C3Cl)Cl)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C18H15Cl3N3O.BF4/c19-13-7-15(20)18(16(21)8-13)24-11-23-14(9-25-10-17(23)22-24)6-12-4-2-1-3-5-12;2-1(3,4)5/h1-5,7-8,11,14H,6,9-10H2;/q+1;-1/t14-;/m1./s1
InChIKey
GCJKYTWFUFCURK-PFEQFJNWSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
107.81
TPSA
30.93
LogP / Solubility
WLOGP
5.73
MLOGP
5.08
XLogP3
5.73
Consensus LogP
5.51
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-7.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
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)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 2828440-25-9 2,2′-Bi-1H-imidazole, 1,1′-bis[3-(1,1-dimethylethyl)phenyl]-4,4′,5,5′-tetrahydro-4,4′-bis(2-methylpropyl)-, (4S,4’S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2828440-25-9.gif)
