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CAS 2089016-10-2 4,4′,4”,4”’-(pyrazine-2,3,5,6-tetrayl)tetrabenzoic acid molecular structure lightbox
CAS RN: 2089016-10-2

4,4′,4”,4”’-(pyrazine-2,3,5,6-tetrayl)tetrabenzoic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250509 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong, Hebei, Guangdong Inquiry
  • Product code: starshine_CAS2089016-10-2
  • Purity/Analytical Methods: >99.0%
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2089016-10-2 / 4-[3,5,6-tris(4-carboxyphenyl)pyrazin-2-yl]benzoic acid

Standard CAS: 2089016-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2089016-10-2
Multi CAS
No
Molecular Formula
C32H20N2O8
Molecular Weight
560.500000
Exact Mass
560.121966
SMILES
C1=CC(=CC=C1C2=C(N=C(C(=N2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C5=CC=C(C=C5)C(=O)O)C(=O)O
InChI
InChI=1S/C32H20N2O8/c35-29(36)21-9-1-17(2-10-21)25-26(18-3-11-22(12-4-18)30(37)38)34-28(20-7-15-24(16-8-20)32(41)42)27(33-25)19-5-13-23(14-6-19)31(39)40/h1-16H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
GGNSXWSHZWXCDJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
30
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
4
Molar refractivity
151.61
TPSA
174.98

LogP / Solubility

WLOGP
5.94
MLOGP
5.27
XLogP3
4.5
Consensus LogP
5.24
Log S (ESOL)
-7.06
Class (ESOL)
Insoluble
Log S (Ali)
-8.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.19
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)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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