CAS RN: 1025726-44-6
5,5′-(ethene-1,2-diyl)diisophthalic 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 | Inquiry |
|---|---|---|---|---|
| Batchno.20250823 | 100mg / 500mg / 1g | Confirm by inquiry | Shanghai, Chongqing | Inquiry |
- Product code: LINE887430
1025726-44-6 / 5-[2-(3,5-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
5,5'-(ethene-1,2-diyl)diisophthalic acid | 1,3-Benzenedicarboxylic acid, 5,5'-(1E)-1,2-ethenediylbis- | YSZC009
Basic Information
CAS
1025726-44-6
Multi CAS
Yes
Molecular Formula
C18H12O8
Molecular Weight
356.300000
Exact Mass
356.053217
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C=CC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C18H12O8/c19-15(20)11-3-9(4-12(7-11)16(21)22)1-2-10-5-13(17(23)24)8-14(6-10)18(25)26/h1-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKey
VVBXPIRCGICDRY-UHFFFAOYSA-N
Synonyms
5,5'-(ethene-1,2-diyl)diisophthalic acid
1,3-Benzenedicarboxylic acid, 5,5'-(1E)-1,2-ethenediylbis-
YSZC009
SCHEMBL7368516
C18H12O8
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
89.65
TPSA
149.2
LogP / Solubility
WLOGP
2.65
MLOGP
2.35
XLogP3
2.3
Consensus LogP
2.43
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
