![CAS 2089333-94-6 (1R,5S,8r)-methyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate(WXC05364) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2089333-94-6.png)
CAS RN: 2089333-94-6
(1R,5S,8r)-methyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate(WXC05364)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260118 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2089333-94-6
- Purity/Analytical Methods: >99.0%
2089333-94-6 / methyl 3-benzyl-3-azabicyclo[3.2.1]octane-8-carboxylate
Basic Information
CAS
2089333-94-6
Multi CAS
No
Molecular Formula
C16H21NO2
Molecular Weight
259.340000
Exact Mass
259.157229
SMILES
COC(=O)C1C2CCC1CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C16H21NO2/c1-19-16(18)15-13-7-8-14(15)11-17(10-13)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
InChIKey
WAYVGJGLPDTNGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
73.44
TPSA
29.54
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
2.4
Consensus LogP
2.26
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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