![CAS 1214711-48-4 (5aS,10bR)-5a,10b-dihydro-2-(2,4,6-trichlorophenyl)-4H,6H-Indeno[2,1b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1214711-48-4.gif)
CAS RN: 1214711-48-4
(5aS,10bR)-5a,10b-dihydro-2-(2,4,6-trichlorophenyl)-4H,6H-Indeno[2,1b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1214711-48-4
- Purity/Analytical Methods: >99.0%
1214711-48-4 / (1R,9S)-4-(2,4,6-trichlorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
Basic Information
CAS
1214711-48-4
Multi CAS
No
Molecular Formula
C18H13BCl3F4N3O
Molecular Weight
480.500000
Exact Mass
479.015338
SMILES
[B-](F)(F)(F)F.C1[C@H]2[C@@H](C3=CC=CC=C31)[N+]4=CN(N=C4CO2)C5=C(C=C(C=C5Cl)Cl)Cl
InChI
InChI=1S/C18H13Cl3N3O.BF4/c19-11-6-13(20)18(14(21)7-11)24-9-23-16(22-24)8-25-15-5-10-3-1-2-4-12(10)17(15)23;2-1(3,4)5/h1-4,6-7,9,15,17H,5,8H2;/q+1;-1/t15-,17+;/m0./s1
InChIKey
INTVBWFSTLNIOF-KPVRICSOSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
105.84
TPSA
30.93
LogP / Solubility
WLOGP
5.46
MLOGP
4.84
XLogP3
5.46
Consensus LogP
5.25
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
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)
-1.77
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
4.5
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