![CAS 1834576-53-2 [1,1′:3′,1”:3”,1”’-Quaterphenyl]-4,4”’-dicarboxylic acid, 4”,6′-diamino-5′,5”-bis(4-carboxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1834576-53-2.gif)
CAS RN: 1834576-53-2
[1,1′:3′,1”:3”,1”’-Quaterphenyl]-4,4”’-dicarboxylic acid, 4”,6′-diamino-5′,5”-bis(4-carboxyphenyl)-
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.20260324 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1834576-53-2
- Purity/Analytical Methods: >99.0%
1834576-53-2 / 4-[2-amino-5-[4-amino-3,5-bis(4-carboxyphenyl)phenyl]-3-(4-carboxyphenyl)phenyl]benzoic acid
Basic Information
CAS
1834576-53-2
Multi CAS
No
Molecular Formula
C40H28N2O8
Molecular Weight
664.700000
Exact Mass
664.184566
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2N)C3=CC=C(C=C3)C(=O)O)C4=CC(=C(C(=C4)C5=CC=C(C=C5)C(=O)O)N)C6=CC=C(C=C6)C(=O)O)C(=O)O
InChI
InChI=1S/C40H28N2O8/c41-35-31(21-1-9-25(10-2-21)37(43)44)17-29(18-32(35)22-3-11-26(12-4-22)38(45)46)30-19-33(23-5-13-27(14-6-23)39(47)48)36(42)34(20-30)24-7-15-28(16-8-24)40(49)50/h1-20H,41-42H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKey
NBVSURXSVWPRND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
36
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
6
Molar refractivity
190.28
TPSA
201.24
LogP / Solubility
WLOGP
7.98
MLOGP
7.08
XLogP3
6.8
Consensus LogP
7.29
Log S (ESOL)
-8.93
Class (ESOL)
Insoluble
Log S (Ali)
-10.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.68
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11
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
5.5
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![CAS 1835683-68-5 2-[1,1′-Biphenyl]-2-yl-4-chloro-6-phenyl-1,3,5-triazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1835683-68-5.gif)
