![CAS 1330765-27-9 Tert-Butyl 7-(Aminomethyl)-5-Oxa-2-Azaspiro[3.4]Octane-2-Carboxylate(WX100668) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1330765-27-9.gif)
CAS RN: 1330765-27-9
Tert-Butyl 7-(Aminomethyl)-5-Oxa-2-Azaspiro[3.4]Octane-2-Carboxylate(WX100668)
- Product code: SSC-039763
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 |
1330765-27-9 / tert-butyl 7-(aminomethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
Basic Information
CAS
1330765-27-9
Multi CAS
No
Molecular Formula
C12H22N2O3
Molecular Weight
242.310000
Exact Mass
242.163043
SMILES
CC(C)(C)OC(=O)N1CC2(C1)CC(CO2)CN
InChI
InChI=1S/C12H22N2O3/c1-11(2,3)17-10(15)14-7-12(8-14)4-9(5-13)6-16-12/h9H,4-8,13H2,1-3H3
InChIKey
UEVCBQZKIJLFMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.65
TPSA
64.79
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
0.1
Consensus LogP
0.64
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
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)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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