![CAS 1638772-07-2 tert-butyl 6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1638772-07-2.gif)
CAS RN: 1638772-07-2
tert-butyl 6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
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.20260101 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1638772-07-2
- Purity/Analytical Methods: >99.0%
1638772-07-2 / tert-butyl 6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
Basic Information
CAS
1638772-07-2
Multi CAS
No
Molecular Formula
C12H19NO3
Molecular Weight
225.280000
Exact Mass
225.136493
SMILES
CC(C)(C)OC(=O)N1C2CCCC1C(=O)C2
InChI
InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-8-5-4-6-9(13)10(14)7-8/h8-9H,4-7H2,1-3H3
InChIKey
DATJZJZCBHGAPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.12
TPSA
46.61
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.59
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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