CAS RN: 2241425-51-2
5,5′-((5-Carboxy-1,3-phenylene)bis(oxy))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.20251107 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINC914249
2241425-51-2 / 5-[3-carboxy-5-(3,5-dicarboxyphenoxy)phenoxy]benzene-1,3-dicarboxylic acid
Basic Information
CAS
2241425-51-2
Multi CAS
No
Molecular Formula
C23H14O12
Molecular Weight
482.300000
Exact Mass
482.048526
SMILES
C1=C(C=C(C=C1C(=O)O)OC2=CC(=CC(=C2)C(=O)O)OC3=CC(=CC(=C3)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C23H14O12/c24-19(25)10-1-11(20(26)27)4-15(3-10)34-17-7-14(23(32)33)8-18(9-17)35-16-5-12(21(28)29)2-13(6-16)22(30)31/h1-9H,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKey
HCDRRPMFFMRKBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
5
Molar refractivity
114.27
TPSA
204.96
LogP / Solubility
WLOGP
3.76
MLOGP
3.34
XLogP3
2.6
Consensus LogP
3.23
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
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)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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