![CAS 150543-42-3 ethyl 5-benzyl-5-azaspiro[2.4]heptane-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/150543-42-3.gif)
CAS RN: 150543-42-3
ethyl 5-benzyl-5-azaspiro[2.4]heptane-1-carboxylate
- Product code: SSC-060482
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 | Beijing | Inquiry |
150543-42-3 / ethyl 5-benzyl-5-azaspiro[2.4]heptane-2-carboxylate
Basic Information
CAS
150543-42-3
Multi CAS
No
Molecular Formula
C16H21NO2
Molecular Weight
259.340000
Exact Mass
259.157229
SMILES
CCOC(=O)C1CC12CCN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C16H21NO2/c1-2-19-15(18)14-10-16(14)8-9-17(12-16)11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKey
FCWLRKKKNGDVQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
73.51
TPSA
29.54
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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