![CAS 1431323-18-0 (5S)-5,6-dihydro-5-(1-methylethyl)-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/2023/05/1431323-18-0.gif)
CAS RN: 1431323-18-0
(5S)-5,6-dihydro-5-(1-methylethyl)-2-(2,3,4,5,6-pentafluorophenyl)-8H-1,2,4-Triazolo[3,4-c][1,4]oxazinium tetrafluoroborate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1431323-18-0
- Purity/Analytical Methods: >99.0%
1431323-18-0 / (5S)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
Basic Information
CAS
1431323-18-0
Multi CAS
No
Molecular Formula
C14H13BF9N3O
Molecular Weight
421.070000
Exact Mass
421.100796
SMILES
[B-](F)(F)(F)F.CC(C)[C@H]1COCC2=NN(C=[N+]12)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C14H13F5N3O.BF4/c1-6(2)7-3-23-4-8-20-22(5-21(7)8)14-12(18)10(16)9(15)11(17)13(14)19;2-1(3,4)5/h5-7H,3-4H2,1-2H3;/q+1;-1/t7-;/m1./s1
InChIKey
CUTKEDUAINFAJX-OGFXRTJISA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
77.27
TPSA
30.93
LogP / Solubility
WLOGP
3.88
MLOGP
3.44
XLogP3
3.88
Consensus LogP
3.73
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
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)
-2.53
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
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