![CAS 1119195-97-9 [1,1′:4′,1”-Terphenyl]-3,3”,5,5”-tetracarboxylic acid, 2′,5′-difluoro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1119195-97-9.gif)
CAS RN: 1119195-97-9
[1,1′:4′,1”-Terphenyl]-3,3”,5,5”-tetracarboxylic acid, 2′,5′-difluoro-
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.20251015 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1119195-97-9
- Purity/Analytical Methods: >99.0%
1119195-97-9 / 5-[4-(3,5-dicarboxyphenyl)-2,5-difluorophenyl]benzene-1,3-dicarboxylic acid
2',5'-Difluoro-[1,1':4',1''-terphenyl]-3,3'',5,5''-tetracarboxylic acid | 2',5'-Difluoro-[1,1':4',1''-terphenyl]-3,3'',5,5''-tetracarboxylicacid | YSZC643
Basic Information
CAS
1119195-97-9
Multi CAS
No
Molecular Formula
C22H12F2O8
Molecular Weight
442.300000
Exact Mass
442.050024
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CC(=C(C=C2F)C3=CC(=CC(=C3)C(=O)O)C(=O)O)F
InChI
InChI=1S/C22H12F2O8/c23-17-8-16(10-3-13(21(29)30)6-14(4-10)22(31)32)18(24)7-15(17)9-1-11(19(25)26)5-12(2-9)20(27)28/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKey
FQIQMKKKBHHBBB-UHFFFAOYSA-N
Synonyms
2',5'-Difluoro-[1,1':4',1''-terphenyl]-3,3'',5,5''-tetracarboxylic acid
2',5'-Difluoro-[1,1':4',1''-terphenyl]-3,3'',5,5''-tetracarboxylicacid
YSZC643
SCHEMBL16488617
C22H12F2O8
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
105.07
TPSA
149.2
LogP / Solubility
WLOGP
4.09
MLOGP
3.63
XLogP3
3.5
Consensus LogP
3.74
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
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)
-2.51
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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