![CAS 1251044-42-4 1,4,9-triazaspiro[5.5]undecan-5-one(SALTDATA: FREE) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251044-42-4.gif)
CAS RN: 1251044-42-4
1,4,9-triazaspiro[5.5]undecan-5-one(SALTDATA: FREE)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260604 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1251044-42-4
- Purity/Analytical Methods: >99.0%
1251044-42-4 / 1,4,9-triazaspiro[5.5]undecan-5-one
Basic Information
CAS
1251044-42-4
Multi CAS
No
Molecular Formula
C8H15N3O
Molecular Weight
169.220000
Exact Mass
169.121512
SMILES
C1CNCCC12C(=O)NCCN2
InChI
InChI=1S/C8H15N3O/c12-7-8(11-6-5-10-7)1-3-9-4-2-8/h9,11H,1-6H2,(H,10,12)
InChIKey
CHDMTSGOYLFAAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.85
TPSA
53.16
LogP / Solubility
WLOGP
-1.17
MLOGP
-1.04
XLogP3
-1.2
Consensus LogP
-1.14
Log S (ESOL)
-0.15
Class (ESOL)
Very soluble
Log S (Ali)
-0.1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.21
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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