![CAS 522649-59-8 4-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazin-4-ium-1-yl]phenolate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/522649-59-8.gif)
CAS RN: 522649-59-8
4-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazin-4-ium-1-yl]phenolate
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.20260613 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS522649-59-8
- Purity/Analytical Methods: >99.0%
522649-59-8 / (3R)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
Basic Information
CAS
522649-59-8
Multi CAS
Yes
Molecular Formula
C20H21N3O3
Molecular Weight
351.400000
Exact Mass
351.158292
InChI
InChI=1S/C20H21N3O3/c24-17-8-6-15(7-9-17)21-10-12-22(13-11-21)18-14-19(25)23(20(18)26)16-4-2-1-3-5-16/h1-9,18,24H,10-14H2
InChIKey
JJFJQFJFFVLMCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
99.23
TPSA
64.09
LogP / Solubility
WLOGP
1.85
MLOGP
1.64
XLogP3
2.1
Consensus LogP
1.86
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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