![CAS 2007920-45-6 tert-butyl 4-methyl-3,5-dioxo-2-azabicyclo[2.2.2]octane-2-carboxylate* molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2007920-45-6.png)
CAS RN: 2007920-45-6
tert-butyl 4-methyl-3,5-dioxo-2-azabicyclo[2.2.2]octane-2-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.20260608 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2007920-45-6
- Purity/Analytical Methods: >99.0%
2007920-45-6 / tert-butyl 4-methyl-3,5-dioxo-2-azabicyclo[2.2.2]octane-2-carboxylate
Basic Information
CAS
2007920-45-6
Multi CAS
No
Molecular Formula
C13H19NO4
Molecular Weight
253.290000
Exact Mass
253.131408
SMILES
CC12CCC(CC1=O)N(C2=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H19NO4/c1-12(2,3)18-11(17)14-8-5-6-13(4,10(14)16)9(15)7-8/h8H,5-7H2,1-4H3
InChIKey
PBGRPEXKXVOSTC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.83
TPSA
63.68
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.5
Consensus LogP
1.69
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly 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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
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