![CAS 1251003-21-0 Tert-Butyl 1,8-Dioxa-4,11-Diazaspiro[5.6]Dodecane-4-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251003-21-0.gif)
CAS RN: 1251003-21-0
Tert-Butyl 1,8-Dioxa-4,11-Diazaspiro[5.6]Dodecane-4-Carboxylate
- Product code: SSC-029676
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: 0.1g, 0.25g, 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.
1251003-21-0 / tert-butyl 1,11-dioxa-4,8-diazaspiro[5.6]dodecane-4-carboxylate
Basic Information
CAS
1251003-21-0
Multi CAS
No
Molecular Formula
C13H24N2O4
Molecular Weight
272.340000
Exact Mass
272.173607
SMILES
CC(C)(C)OC(=O)N1CCOC2(C1)CNCCOC2
InChI
InChI=1S/C13H24N2O4/c1-12(2,3)19-11(16)15-5-7-18-13(9-15)8-14-4-6-17-10-13/h14H,4-10H2,1-3H3
InChIKey
UKHJZGXMSBYRMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.18
TPSA
60.03
LogP / Solubility
WLOGP
0.61
MLOGP
0.55
XLogP3
-0.2
Consensus LogP
0.32
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.94
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)
-3.95
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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