![CAS 1227465-49-7 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one(SALTDATA: 2HCl 0.5H2O) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1227465-49-7.gif)
CAS RN: 1227465-49-7
2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one(SALTDATA: 2HCl 0.5H2O)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250414 | 1g / 5g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1227465-49-7
- Purity/Analytical Methods: >99.0%
1227465-49-7 / 2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
Basic Information
CAS
1227465-49-7
Multi CAS
No
Molecular Formula
C9H16N4O
Molecular Weight
196.250000
Exact Mass
196.132411
SMILES
CN(C)C1=NC2(CCNCC2)C(=O)N1
InChI
InChI=1S/C9H16N4O/c1-13(2)8-11-7(14)9(12-8)3-5-10-6-4-9/h10H,3-6H2,1-2H3,(H,11,12,14)
InChIKey
UDKDUQIRQMLNLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.1
TPSA
56.73
LogP / Solubility
WLOGP
-0.84
MLOGP
-0.74
XLogP3
-0.9
Consensus LogP
-0.83
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-0.56
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.24
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.52
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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