![CAS 1227465-73-7 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one(SALTDATA: 1.95HCl 0.1H2O) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1227465-73-7.gif)
CAS RN: 1227465-73-7
2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one(SALTDATA: 1.95HCl 0.1H2O)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250302 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1227465-73-7
- Purity/Analytical Methods: >99.0%
1227465-73-7 / 2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
Basic Information
CAS
1227465-73-7
Multi CAS
No
Molecular Formula
C8H13N3O
Molecular Weight
167.210000
Exact Mass
167.105862
SMILES
CC1=NC2(CCNCC2)C(=O)N1
InChI
InChI=1S/C8H13N3O/c1-6-10-7(12)8(11-6)2-4-9-5-3-8/h9H,2-5H2,1H3,(H,10,11,12)
InChIKey
LIHYKPPYVODWRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.09
TPSA
53.49
LogP / Solubility
WLOGP
-0.34
MLOGP
-0.31
XLogP3
-0.9
Consensus LogP
-0.52
Log S (ESOL)
-0.66
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very 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)
-3.98
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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