[email protected]
CAS 179324-87-9 (aR,3aS,4S,6S,7aR)-Hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluoroacetate molecular structure lightbox
CAS RN: 179324-87-9

(aR,3aS,4S,6S,7aR)-Hexahydro-3a,8,8-trimethyl-alpha-(2-methylpropyl)-4,6-methano-1,3,2-benzodioxaborole-2-methanamine 2,2,2-trifluoroacetate

Product Availability

Choose a grade to view its available package options.

7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250712 100g In stock Shanghai, Chengdu Inquiry
Batchno.20250916 10g In stock Shanghai, Tianjin Inquiry
Batchno.20251017 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250622 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20260605 25g In stock Shanghai, Chengdu Inquiry
Batchno.20250515 5g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250508 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: SSC-079902
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: 1g, 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 179324-87-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

179324-87-9 / (1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid

Standard CAS: 179324-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179324-87-9
Multi CAS
No
Molecular Formula
C17H29BF3NO4
Molecular Weight
379.200000
Exact Mass
379.214173
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C15H28BNO2.C2HF3O2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16;3-2(4,5)1(6)7/h9-13H,6-8,17H2,1-5H3;(H,6,7)/t10-,11-,12+,13-,15-;/m0./s1
InChIKey
SRFQKJZNJYTMNI-CDVUYJLHSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.94
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.23
TPSA
81.78

LogP / Solubility

WLOGP
3.26
MLOGP
2.89
XLogP3
3.26
Consensus LogP
3.14
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72

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
7.5

Customers Also Viewed

Get In Touch

Contact Us