![CAS 1542274-12-3 [1,1′:4′,1”-Terphenyl]-2′,3,3”,5,5′,5”-hexacarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1542274-12-3.gif)
CAS RN: 1542274-12-3
[1,1′:4′,1”-Terphenyl]-2′,3,3”,5,5′,5”-hexacarboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250923 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1542274-12-3
- Purity/Analytical Methods: >99.0%
1542274-12-3 / 2,5-bis(3,5-dicarboxyphenyl)terephthalic acid
Basic Information
CAS
1542274-12-3
Multi CAS
No
Molecular Formula
C24H14O12
Molecular Weight
494.400000
Exact Mass
494.048526
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CC(=C(C=C2C(=O)O)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C24H14O12/c25-19(26)11-1-9(2-12(5-11)20(27)28)15-7-18(24(35)36)16(8-17(15)23(33)34)10-3-13(21(29)30)6-14(4-10)22(31)32/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKey
WCMYVQOLWBUDDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
6
Molar refractivity
119.07
TPSA
223.8
LogP / Solubility
WLOGP
3.21
MLOGP
2.86
XLogP3
2.3
Consensus LogP
2.79
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.5
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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