![CAS 139262-76-3 4,4′-[1,3-Phenylenebis(oxy-4,1-phenyleneimino)]bis[4-oxo-2-Butenoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/139262-76-3.gif)
CAS RN: 139262-76-3
4,4′-[1,3-Phenylenebis(oxy-4,1-phenyleneimino)]bis[4-oxo-2-Butenoic acid
Product Availability
Choose a grade to view its available package options.
11 package records9 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250826 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS139262-76-3
- Purity/Analytical Methods: >99.0%
139262-76-3 / (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenoxy]phenoxy]anilino]-4-oxobut-2-enoic acid
Basic Information
CAS
139262-76-3
Multi CAS
No
Molecular Formula
C26H20N2O8
Molecular Weight
488.400000
Exact Mass
488.121966
SMILES
C1=CC(=CC(=C1)OC2=CC=C(C=C2)NC(=O)/C=C\C(=O)O)OC3=CC=C(C=C3)NC(=O)/C=C\C(=O)O
InChI
InChI=1S/C26H20N2O8/c29-23(12-14-25(31)32)27-17-4-8-19(9-5-17)35-21-2-1-3-22(16-21)36-20-10-6-18(7-11-20)28-24(30)13-15-26(33)34/h1-16H,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/b14-12-,15-13-
InChIKey
HZFPOTBCYPWQSH-DZDAAMPGSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
4
Molar refractivity
130.29
TPSA
151.26
LogP / Solubility
WLOGP
4.43
MLOGP
3.93
XLogP3
2.9
Consensus LogP
3.75
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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