![CAS 5845-66-9 3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5845-66-9.gif)
CAS RN: 5845-66-9
3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260413 | 100mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS5845-66-9
- Purity/Analytical Methods: >99.0%
5845-66-9 / 3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Basic Information
CAS
5845-66-9
Multi CAS
Yes
Molecular Formula
C11H12N2O3
Molecular Weight
220.220000
Exact Mass
220.084792
InChI
InChI=1S/C11H12N2O3/c14-8-3-1-7(2-4-8)5-9-11(16)12-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15)
InChIKey
QHLSAVHDWSYPEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
56.75
TPSA
78.43
LogP / Solubility
WLOGP
-0.45
MLOGP
-0.39
XLogP3
0.3
Consensus LogP
-0.18
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.96
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)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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