![CAS 2291-59-0 9-Benzyl-9-azabicyclo[3.3.1]nonan-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2291-59-0.gif)
CAS RN: 2291-59-0
9-Benzyl-9-azabicyclo[3.3.1]nonan-3-one
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250117 | 100mg / 250mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2291-59-0
- Purity/Analytical Methods: >99.0%
2291-59-0 / 9-benzyl-9-azabicyclo[3.3.1]nonan-3-one
Basic Information
CAS
2291-59-0
Multi CAS
No
Molecular Formula
C15H19NO
Molecular Weight
229.320000
Exact Mass
229.146664
SMILES
C1CC2CC(=O)CC(C1)N2CC3=CC=CC=C3
InChI
InChI=1S/C15H19NO.ClH/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12;/h1-3,5-6,13-14H,4,7-11H2;1H
InChIKey
ROQXORZBFXQSCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
67.65
TPSA
20.31
LogP / Solubility
WLOGP
2.77
MLOGP
2.44
XLogP3
2.2
Consensus LogP
2.47
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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