![CAS 21098-11-3 8-(4-Chlorobutyl)-8-azaspiro[4.5]decane-7,9-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/21098-11-3.gif)
CAS RN: 21098-11-3
8-(4-Chlorobutyl)-8-azaspiro[4.5]decane-7,9-dione
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250115 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS21098-11-3
- Purity/Analytical Methods: >99.0%
21098-11-3 / 8-(4-chlorobutyl)-8-azaspiro[4.5]decane-7,9-dione
Basic Information
CAS
21098-11-3
Multi CAS
No
Molecular Formula
C13H20ClNO2
Molecular Weight
257.750000
Exact Mass
257.118257
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCCl
InChI
InChI=1S/C13H20ClNO2/c14-7-3-4-8-15-11(16)9-13(10-12(15)17)5-1-2-6-13/h1-10H2
InChIKey
BCNBRBQCDHLCBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
66.81
TPSA
37.38
LogP / Solubility
WLOGP
2.71
MLOGP
2.4
XLogP3
3
Consensus LogP
2.7
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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