![CAS 1788044-07-4 5-Tosyl-2-oxa-5-azabicyclo[2.2.2]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1788044-07-4.gif)
CAS RN: 1788044-07-4
5-Tosyl-2-oxa-5-azabicyclo[2.2.2]octane
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.20250704 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1788044-07-4
- Purity/Analytical Methods: >99.0%
1788044-07-4 / 5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.2]octane
Basic Information
CAS
1788044-07-4
Multi CAS
No
Molecular Formula
C13H17NO3S
Molecular Weight
267.350000
Exact Mass
267.092915
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3CCC2CO3
InChI
InChI=1S/C13H17NO3S/c1-10-2-6-13(7-3-10)18(15,16)14-8-12-5-4-11(14)9-17-12/h2-3,6-7,11-12H,4-5,8-9H2,1H3
InChIKey
ZAKDOJVLLNMQLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.83
TPSA
46.61
LogP / Solubility
WLOGP
1.55
MLOGP
1.37
XLogP3
1.7
Consensus LogP
1.54
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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