[email protected]
CAS 1061311-82-7 (5aS,10bR)-5a,10b-dihydro-2-(2,4,6-trimethylphenyl)-4H,6HIndeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate molecular structure lightbox
CAS RN: 1061311-82-7

(5aS,10bR)-5a,10b-dihydro-2-(2,4,6-trimethylphenyl)-4H,6HIndeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate

Product Availability

Choose a grade to view its available package options.

10 package records10 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250126 100mg In stock Inquiry
Batchno.20250711 1g In stock Inquiry
Batchno.20260325 250mg In stock Inquiry
Batchno.20260228 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250609 100mg / 500mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250714 100mg In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250315 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20260614 250mg In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260422 50mg In stock Shanghai, Shenzhen Inquiry
Batchno.20251209 5g In stock Shanghai, Tianjin Inquiry
  • Product code: SSC-007942
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1061311-82-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1061311-82-7 / (1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate

(5aS,10bR)-2-Mesityl-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium tetrafluoroborate | MFCD30489133 | (1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;tetrafluoroborate

Standard CAS: 1061311-82-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1061311-82-7
Multi CAS
Yes
Molecular Formula
C21H22BF4N3O
Molecular Weight
419.200000
Exact Mass
419.179205
SMILES
[B-](F)(F)(F)F.CC1=CC(=C(C(=C1)C)N2C=[N+]3[C@H]4[C@H](CC5=CC=CC=C45)OCC3=N2)C
InChI
InChI=1S/C21H22N3O.BF4/c1-13-8-14(2)20(15(3)9-13)24-12-23-19(22-24)11-25-18-10-16-6-4-5-7-17(16)21(18)23;2-1(3,4)5/h4-9,12,18,21H,10-11H2,1-3H3;/q+1;-1/t18-,21+;/m0./s1
InChIKey
SWQQKCHLASULCF-OZYANKIXSA-N
Synonyms
(5aS,10bR)-2-Mesityl-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium tetrafluoroborate MFCD30489133 (1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;tetrafluoroborate (5aS10bR)-5a10b-Dihydro-2-(246-trimethylphenyl)-4H6H-indeno[21-b][124]triazolo[43-d][14]oxazinium Tetrafluoroborate C21H22BF4N3O

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
105.02
TPSA
30.93

LogP / Solubility

WLOGP
4.43
MLOGP
3.92
XLogP3
4.43
Consensus LogP
4.26
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.18
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)
-2.13

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
4.5

Customers Also Viewed

Get In Touch

Contact Us