![CAS 1824081-61-9 O7-tert-butyl O3-ethyl 1-oxa-2,7-diazaspiro[4.4]non-2-ene-3,7-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1824081-61-9.gif)
CAS RN: 1824081-61-9
O7-tert-butyl O3-ethyl 1-oxa-2,7-diazaspiro[4.4]non-2-ene-3,7-dicarboxylate
- Product code: SSC-084170
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 |
1824081-61-9 / 7-O-tert-butyl 3-O-ethyl 1-oxa-2,7-diazaspiro[4.4]non-2-ene-3,7-dicarboxylate
Basic Information
CAS
1824081-61-9
Multi CAS
No
Molecular Formula
C14H22N2O5
Molecular Weight
298.330000
Exact Mass
298.152872
SMILES
CCOC(=O)C1=NOC2(C1)CCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H22N2O5/c1-5-19-11(17)10-8-14(21-15-10)6-7-16(9-14)12(18)20-13(2,3)4/h5-9H2,1-4H3
InChIKey
JJONPLXCFHTZMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
74.93
TPSA
77.43
LogP / Solubility
WLOGP
1.71
MLOGP
1.51
XLogP3
1.4
Consensus LogP
1.54
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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