![CAS 1250994-52-5 4-Amino-1-Oxa-9-Aza-Spiro[5.5]Undecane-9-Carboxylic Acid Tert-Butyl Ester(WX100542) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1250994-52-5.gif)
CAS RN: 1250994-52-5
4-Amino-1-Oxa-9-Aza-Spiro[5.5]Undecane-9-Carboxylic Acid Tert-Butyl Ester(WX100542)
- Product code: SSC-029625
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1250994-52-5 / tert-butyl 4-amino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
Basic Information
CAS
1250994-52-5
Multi CAS
No
Molecular Formula
C14H26N2O3
Molecular Weight
270.370000
Exact Mass
270.194343
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCO2)N
InChI
InChI=1S/C14H26N2O3/c1-13(2,3)19-12(17)16-7-5-14(6-8-16)10-11(15)4-9-18-14/h11H,4-10,15H2,1-3H3
InChIKey
PPGXPXOAIZQEKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.93
TPSA
64.79
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1
Consensus LogP
1.52
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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