![CAS 1713163-91-7 2-Ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82698513.gif)
CAS RN: 1713163-91-7
2-Ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251029 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1713163-91-7
- Purity/Analytical Methods: >99.0%
1713163-91-7 / 2-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;hydrochloride
Basic Information
CAS
1713163-91-7
Multi CAS
No
Molecular Formula
C9H16ClN3O
Molecular Weight
217.690000
Exact Mass
217.098190
SMILES
CCC1=NC2(CCNCC2)C(=O)N1.Cl
InChI
InChI=1S/C9H15N3O.ClH/c1-2-7-11-8(13)9(12-7)3-5-10-6-4-9;/h10H,2-6H2,1H3,(H,11,12,13);1H
InChIKey
CYSBWTLRTOVQGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.95
TPSA
53.49
LogP / Solubility
WLOGP
0.47
MLOGP
0.41
XLogP3
0.47
Consensus LogP
0.45
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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