![CAS 1433189-28-6 [1,1′:3′,1”-Terphenyl]-3,3”,5,5”-tetracarboxylic acid, 5′-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1433189-28-6.gif)
CAS RN: 1433189-28-6
[1,1′:3′,1”-Terphenyl]-3,3”,5,5”-tetracarboxylic acid, 5′-methyl-
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.20250717 | 100mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1433189-28-6
- Purity/Analytical Methods: >99.0%
1433189-28-6 / 5-[3-(3,5-dicarboxyphenyl)-5-methylphenyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
1433189-28-6
Multi CAS
No
Molecular Formula
C23H16O8
Molecular Weight
420.400000
Exact Mass
420.084517
SMILES
CC1=CC(=CC(=C1)C2=CC(=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C23H16O8/c1-11-2-12(14-5-16(20(24)25)9-17(6-14)21(26)27)4-13(3-11)15-7-18(22(28)29)10-19(8-15)23(30)31/h2-10H,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKey
OIKMFVSIENQCFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.04
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
109.89
TPSA
149.2
LogP / Solubility
WLOGP
4.12
MLOGP
3.65
XLogP3
3.6
Consensus LogP
3.79
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.53
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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