![CAS 1609525-91-8 2-(Perfluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-ium tetrafluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1609525-91-8.gif)
CAS RN: 1609525-91-8
2-(Perfluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-ium tetrafluoroborate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1609525-91-8
- Purity/Analytical Methods: >99.0%
1609525-91-8 / 2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium tetrafluoroborate
Basic Information
CAS
1609525-91-8
Multi CAS
No
Molecular Formula
C13H11BF9N3
Molecular Weight
391.050000
Exact Mass
391.090231
SMILES
[B-](F)(F)(F)F.C1CCC2=NN(C=[N+]2CC1)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C13H11F5N3.BF4/c14-8-9(15)11(17)13(12(18)10(8)16)21-6-20-5-3-1-2-4-7(20)19-21;2-1(3,4)5/h6H,1-5H2;/q+1;-1
InChIKey
QAIJLEWIDPPHBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
71.29
TPSA
21.7
LogP / Solubility
WLOGP
3.88
MLOGP
3.44
XLogP3
3.88
Consensus LogP
3.73
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble
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)
-2.35
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
2.5
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