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CAS 1037287-79-8 (5aS,6R,9S,9aR)-5a,6,7,8,9,9a-Hexahydro-6,11,11-triMethyl-2-(2,4,6-triMethylphenyl)-6,9-Methano-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxaziniuM tetrafluoroborate molecular structure lightbox
CAS RN: 1037287-79-8

(5aS,6R,9S,9aR)-5a,6,7,8,9,9a-Hexahydro-6,11,11-triMethyl-2-(2,4,6-triMethylphenyl)-6,9-Methano-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxaziniuM tetrafluoroborate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250511 10mg / 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-005335
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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: 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 1037287-79-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry

1037287-79-8 / (11S)-11,14,14-trimethyl-5-(2,4,6-trimethylphenyl)-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene tetrafluoroborate

(5aS,6R,9S,9aR)-5a,6,7,8,9,9a-Hexahydro-6,11,11-trimethyl-2-(2,4,6-trimethylphenyl)-6,9-methano-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazinium tetrafluoroborate | MFCD28144541 | H55286

Standard CAS: 1037287-79-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1037287-79-8
Multi CAS
Yes
Molecular Formula
C22H30BF4N3O
Molecular Weight
439.300000
Exact Mass
439.241805
SMILES
[B-](F)(F)(F)F.CC1=CC(=C(C(=C1)C)N2C=[N+]3C4C5CC[C@](C4OCC3=N2)(C5(C)C)C)C
InChI
InChI=1S/C22H30N3O.BF4/c1-13-9-14(2)18(15(3)10-13)25-12-24-17(23-25)11-26-20-19(24)16-7-8-22(20,6)21(16,4)5;2-1(3,4)5/h9-10,12,16,19-20H,7-8,11H2,1-6H3;/q+1;-1/t16-,19-,20-,22+;/m1./s1
InChIKey
IRHYLAAAFXJVMC-CMOVJTRRSA-N
Synonyms
(5aS,6R,9S,9aR)-5a,6,7,8,9,9a-Hexahydro-6,11,11-trimethyl-2-(2,4,6-trimethylphenyl)-6,9-methano-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazinium tetrafluoroborate MFCD28144541 H55286

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
11
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
110.38
TPSA
30.93

LogP / Solubility

WLOGP
5.28
MLOGP
4.68
XLogP3
5.28
Consensus LogP
5.08
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
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)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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