![CAS 1931172-14-3 [1,1′:3′,1”:3”,1”’-Quaterphenyl]-4,4”’-dicarboxylic acid, 5′,5”-bis(4-carboxyphenyl)-4”,6′-dimethoxy- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1931172-14-3.gif)
CAS RN: 1931172-14-3
[1,1′:3′,1”:3”,1”’-Quaterphenyl]-4,4”’-dicarboxylic acid, 5′,5”-bis(4-carboxyphenyl)-4”,6′-dimethoxy-
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.20250629 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1931172-14-3
- Purity/Analytical Methods: >99.0%
1931172-14-3 / 4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
Basic Information
CAS
1931172-14-3
Multi CAS
No
Molecular Formula
C42H30O10
Molecular Weight
694.700000
Exact Mass
694.183897
SMILES
COC1=C(C=C(C=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C(=C3)C4=CC=C(C=C4)C(=O)O)OC)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C(=O)O
InChI
InChI=1S/C42H30O10/c1-51-37-33(23-3-11-27(12-4-23)39(43)44)19-31(20-34(37)24-5-13-28(14-6-24)40(45)46)32-21-35(25-7-15-29(16-8-25)41(47)48)38(52-2)36(22-32)26-9-17-30(18-10-26)42(49)50/h3-22H,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKey
GXHVGMYXKICGKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
36
Fraction Csp3
0.05
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
4
Molar refractivity
194.56
TPSA
167.66
LogP / Solubility
WLOGP
8.83
MLOGP
7.83
XLogP3
8.1
Consensus LogP
8.25
Log S (ESOL)
-9.5
Class (ESOL)
Insoluble
Log S (Ali)
-11.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.83
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)
-0.69
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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