![CAS 1250980-04-1 5′-(4-carboxyphenyl)-[1,1′:3′,1”-terphenyl]-3,4”,5-tricarboxylicacid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1250980-04-1.gif)
CAS RN: 1250980-04-1
5′-(4-carboxyphenyl)-[1,1′:3′,1”-terphenyl]-3,4”,5-tricarboxylicacid
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.20250925 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1250980-04-1
- Purity/Analytical Methods: >99.0%
1250980-04-1 / 5-[3,5-bis(4-carboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
1250980-04-1
Multi CAS
No
Molecular Formula
C28H18O8
Molecular Weight
482.400000
Exact Mass
482.100168
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C28H18O8/c29-25(30)17-5-1-15(2-6-17)19-9-20(16-3-7-18(8-4-16)26(31)32)11-21(10-19)22-12-23(27(33)34)14-24(13-22)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKey
SFQRRWVFWPTCJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
130.59
TPSA
149.2
LogP / Solubility
WLOGP
5.48
MLOGP
4.86
XLogP3
4.9
Consensus LogP
5.08
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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