![CAS 1800219-15-1 tert-butyl 1-hydroxy-3,9-diazaspiro[5.5]undecane-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1800219-15-1.gif)
CAS RN: 1800219-15-1
tert-butyl 1-hydroxy-3,9-diazaspiro[5.5]undecane-3-carboxylate
- Product code: SSC-080418
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1800219-15-1 / tert-butyl 5-hydroxy-3,9-diazaspiro[5.5]undecane-3-carboxylate
Basic Information
CAS
1800219-15-1
Multi CAS
No
Molecular Formula
C14H26N2O3
Molecular Weight
270.370000
Exact Mass
270.194343
SMILES
CC(C)(C)OC(=O)N1CCC2(CCNCC2)C(C1)O
InChI
InChI=1S/C14H26N2O3/c1-13(2,3)19-12(18)16-9-6-14(11(17)10-16)4-7-15-8-5-14/h11,15,17H,4-10H2,1-3H3
InChIKey
CWDCVNPQGKGMRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.97
TPSA
61.8
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
0.8
Consensus LogP
1.12
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.41
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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