![CAS 1336913-03-1 N-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,5-dimethoxybenzamide trifluoroacetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1336913-03-1.gif)
CAS RN: 1336913-03-1
N-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,5-dimethoxybenzamide trifluoroacetate
Product Availability
Choose a grade to view its available package options.
8 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250125 | 100mg | Out of stock | Inquiry | |
| Batchno.20250119 | 10mg | In stock | Wuhan | Inquiry |
| Batchno.20251115 | 1g | Out of stock | Inquiry | |
| Batchno.20260103 | 1mg | In stock | Wuhan | Inquiry |
| Batchno.20250819 | 250mg | Out of stock | Inquiry | |
| Batchno.20250124 | 25mg | In stock | Shanghai, Tianjin | Inquiry |
| Batchno.20250208 | 50mg | In stock | Tianjin, Wuhan | Inquiry |
| Batchno.20250506 | 5mg | In stock | Wuhan | Inquiry |
- Product code: starshine_CAS1336913-03-1
- Purity/Analytical Methods: >99.0%
1336913-03-1 / N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid
Basic Information
CAS
1336913-03-1
Multi CAS
No
Molecular Formula
C18H23F3N2O5
Molecular Weight
404.400000
Exact Mass
404.155906
SMILES
COC1=CC(=C(C=C1)OC)C(=O)N[C@@H]2CN3CCC2CC3.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C16H22N2O3.C2HF3O2/c1-20-12-3-4-15(21-2)13(9-12)16(19)17-14-10-18-7-5-11(14)6-8-18;3-2(4,5)1(6)7/h3-4,9,11,14H,5-8,10H2,1-2H3,(H,17,19);(H,6,7)/t14-;/m1./s1
InChIKey
GLKCNNXBIUCCJJ-PFEQFJNWSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.66
TPSA
88.1
LogP / Solubility
WLOGP
2.16
MLOGP
1.93
XLogP3
2.16
Consensus LogP
2.08
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
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
No
Log Kp (skin permeation)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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