![CAS 1251021-18-7 9-Boc-3-oxo-2,9-diaza-spiro[5.5]undecane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251021-18-7.gif)
CAS RN: 1251021-18-7
9-Boc-3-oxo-2,9-diaza-spiro[5.5]undecane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250526 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251021-18-7
- Purity/Analytical Methods: >99.0%
1251021-18-7 / tert-butyl 3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
Basic Information
CAS
1251021-18-7
Multi CAS
No
Molecular Formula
C14H24N2O3
Molecular Weight
268.350000
Exact Mass
268.178693
SMILES
CC(C)(C)OC(=O)N1CCC2(CCC(=O)NC2)CC1
InChI
InChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)16-8-6-14(7-9-16)5-4-11(17)15-10-14/h4-10H2,1-3H3,(H,15,17)
InChIKey
RVORUJPDSDOBTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.72
TPSA
58.64
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
1.1
Consensus LogP
1.57
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
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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