CAS RN: 201216-42-4
3-(4-ALLYLPIPERAZIN-1-YL)-2-QUINOXALINECARBONITRILE MALEATE
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260314 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS201216-42-4
- Purity/Analytical Methods: >99.0%
201216-42-4 / (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile
Basic Information
CAS
201216-42-4
Multi CAS
No
Molecular Formula
C20H21N5O4
Molecular Weight
395.400000
Exact Mass
395.159354
SMILES
C=CCN1CCN(CC1)C2=NC3=CC=CC=C3N=C2C#N.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C16H17N5.C4H4O4/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16;5-3(6)1-2-4(7)8/h2-6H,1,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
UHLVYEOCPBNJNA-BTJKTKAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
107.51
TPSA
130.65
LogP / Solubility
WLOGP
1.52
MLOGP
1.36
XLogP3
1.52
Consensus LogP
1.47
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.05
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
2.5
Customers Also Viewed
-
5-BroMo-3-(Methylthio)-1H-indazole
- CAS RN: 201227-23-8
- Product Code: starshine_CAS201227-23-8
- Purity/Analytical method: >99.0%
-
-
-
trans-3-Pyrrolidinecarboxylic acid, 4-ethyl-1-(phenylmethyl)-, ethyl ester
- CAS RN: 201228-21-9
- Product Code: SSC-094934
-
-
3-Azabicyclo[3.1.0]hexane-2-carboxylicacid,6,6-difluoro-4-oxo-,(1R,2R,5S)-(9CI)
- CAS RN: 201231-40-5
- Product Code: SSC-094936
![CAS 201231-40-5 3-Azabicyclo[3.1.0]hexane-2-carboxylicacid,6,6-difluoro-4-oxo-,(1R,2R,5S)-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/201231-40-5.gif)