Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
4526-77-6 / 3-methylpiperazine-2,5-dione
Basic Information
CAS
4526-77-6
Multi CAS
Yes
Molecular Formula
C5H8N2O2
Molecular Weight
128.130000
Exact Mass
128.058578
InChI
InChI=1S/C5H8N2O2/c1-3-5(9)6-2-4(8)7-3/h3H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m0/s1
InChIKey
ICCHEGCKVBMSTF-VKHMYHEASA-N
Physical Properties
Melting Point
247 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
30.61
TPSA
58.2
LogP / Solubility
WLOGP
-1.38
MLOGP
-1.22
XLogP3
-0.9
Consensus LogP
-1.17
Log S (ESOL)
0.23
Class (ESOL)
Highly soluble
Log S (Ali)
0.39
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.65
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)
-4.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
