CAS RN: 30166-30-4
2,5-Piperazinedione, 1-acetyl-3-(phenylmethylene)-, (3Z)-
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.20251114 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS30166-30-4
- Purity/Analytical Methods: >99.0%
30166-30-4 / 1-acetyl-3-benzylidenepiperazine-2,5-dione
Basic Information
CAS
30166-30-4
Multi CAS
Yes
Molecular Formula
C13H12N2O3
Molecular Weight
244.250000
Exact Mass
244.084792
InChI
InChI=1S/C13H12N2O3/c1-9(16)15-8-12(17)14-11(13(15)18)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,17)
InChIKey
MJCOATFQVUUHFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.96
TPSA
66.48
LogP / Solubility
WLOGP
0.53
MLOGP
0.47
XLogP3
0.8
Consensus LogP
0.6
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
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)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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