![CAS 1221792-93-3 tert-Butyl 2-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62554732.gif)
CAS RN: 1221792-93-3
tert-Butyl 2-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250627 | 1g / 5g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1221792-93-3
- Purity/Analytical Methods: >99.0%
1221792-93-3 / tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
Basic Information
CAS
1221792-93-3
Multi CAS
No
Molecular Formula
C12H21N3O3
Molecular Weight
255.310000
Exact Mass
255.158292
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)NCC(=O)N2
InChI
InChI=1S/C12H21N3O3/c1-11(2,3)18-10(17)15-6-4-12(5-7-15)13-8-9(16)14-12/h13H,4-8H2,1-3H3,(H,14,16)
InChIKey
IOZYREZEVMLRIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.92
TPSA
70.67
LogP / Solubility
WLOGP
0.43
MLOGP
0.39
XLogP3
0.3
Consensus LogP
0.37
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-3.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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