![CAS 1250831-56-1 8-benzoyl-8-azabicyclo[3.2.1]octan-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1250831-56-1.gif)
CAS RN: 1250831-56-1
8-benzoyl-8-azabicyclo[3.2.1]octan-3-one
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.20250304 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1250831-56-1
- Purity/Analytical Methods: >99.0%
1250831-56-1 / 8-benzoyl-8-azabicyclo[3.2.1]octan-3-one
Basic Information
CAS
1250831-56-1
Multi CAS
No
Molecular Formula
C14H15NO2
Molecular Weight
229.270000
Exact Mass
229.110279
SMILES
C1CC2CC(=O)CC1N2C(=O)C3=CC=CC=C3
InChI
InChI=1S/C14H15NO2/c16-13-8-11-6-7-12(9-13)15(11)14(17)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKey
OATQBSPRXZUSJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
63.66
TPSA
37.38
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
1.5
Consensus LogP
1.77
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-2.68
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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