![CAS 1644388-09-9 4H,6H-Indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium, 9-bromo-5a,10b-dihydro-2-(2,4,6-trimethylphenyl)-, (5aR,10bS)-, tetrafluoroborate(1-) (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1644388-09-9.gif)
CAS RN: 1644388-09-9
4H,6H-Indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium, 9-bromo-5a,10b-dihydro-2-(2,4,6-trimethylphenyl)-, (5aR,10bS)-, tetrafluoroborate(1-) (1:1)
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS1644388-09-9
- Purity/Analytical Methods: >99.0%
1644388-09-9 / 14-bromo-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene tetrafluoroborate
Basic Information
CAS
1644388-09-9
Multi CAS
No
Molecular Formula
C21H21BBrF4N3O
Molecular Weight
498.100000
Exact Mass
497.089720
SMILES
[B-](F)(F)(F)F.CC1=CC(=C(C(=C1)C)N2C=[N+]3C4C(CC5=C4C=C(C=C5)Br)OCC3=N2)C
InChI
InChI=1S/C21H21BrN3O.BF4/c1-12-6-13(2)20(14(3)7-12)25-11-24-19(23-25)10-26-18-8-15-4-5-16(22)9-17(15)21(18)24;2-1(3,4)5/h4-7,9,11,18,21H,8,10H2,1-3H3;/q+1;-1
InChIKey
LQABOERBDDFGID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
112.72
TPSA
30.93
LogP / Solubility
WLOGP
5.19
MLOGP
4.6
XLogP3
5.19
Consensus LogP
4.99
Log S (ESOL)
-6.54
Class (ESOL)
Insoluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.33
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)
-2.07
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
Customers Also Viewed
-
-
GW406108X
- CAS RN: 1644443-92-4
- Product Code: starshine_CAS1644443-92-4
- Purity/Analytical method: >99.0%
-
3-Pyridinecarbonitrile, 6-cyclopropyl-2-methyl-
- CAS RN: 1644447-20-0
- Product Code: SSC-071891
-
(1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)aMino)-5-(propylsulfinyl)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
- CAS RN: 1644461-85-7
- Product Code: starshine_CAS1644461-85-7
- Purity/Analytical method: >99.0%
-
2-Bromo-6,9-diphenylcarbazole
- CAS RN: 1644466-58-9
- Product Code: starshine_CAS1644466-58-9
- Purity/Analytical method: >99.0%
-
Di-tert-butyl 1-(trifluoromethyl)hydrazine-1,2-dicarboxylate
- CAS RN: 1644529-01-0
- Product Code: SSC-071894
![CAS 1644461-85-7 (1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)aMino)-5-(propylsulfinyl)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92667983.gif)
