![CAS 2216715-50-1 “4,4′,4″”,4′””-(pyrazino[2,3-g]quinoxaline-2,3,7,8-tetrayl)tetrabenzoic acid” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2216715-50-1.gif)
CAS RN: 2216715-50-1
“4,4′,4″”,4′””-(pyrazino[2,3-g]quinoxaline-2,3,7,8-tetrayl)tetrabenzoic acid”
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250921 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2216715-50-1
- Purity/Analytical Methods: >99.0%
2216715-50-1 / 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid
Basic Information
CAS
2216715-50-1
Multi CAS
No
Molecular Formula
C38H22N4O8
Molecular Weight
662.600000
Exact Mass
662.143764
SMILES
C1=CC(=CC=C1C2=NC3=CC4=C(C=C3N=C2C5=CC=C(C=C5)C(=O)O)N=C(C(=N4)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O)C(=O)O
InChI
InChI=1S/C38H22N4O8/c43-35(44)23-9-1-19(2-10-23)31-32(20-3-11-24(12-4-20)36(45)46)40-28-18-30-29(17-27(28)39-31)41-33(21-5-13-25(14-6-21)37(47)48)34(42-30)22-7-15-26(16-8-22)38(49)50/h1-18H,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKey
BBMPHLZUTCPFIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
38
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
182.22
TPSA
200.76
LogP / Solubility
WLOGP
7.03
MLOGP
6.25
XLogP3
5.2
Consensus LogP
6.16
Log S (ESOL)
-8.41
Class (ESOL)
Insoluble
Log S (Ali)
-10.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.77
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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