![CAS 1912470-86-0 (E)-2′-(p-tolyldiazenyl)-[1,1′:4′,1”-terphenyl]-4,4”-dicarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1912470-86-0.gif)
CAS RN: 1912470-86-0
(E)-2′-(p-tolyldiazenyl)-[1,1′:4′,1”-terphenyl]-4,4”-dicarboxylic 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.20251013 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1912470-86-0
- Purity/Analytical Methods: >99.0%
1912470-86-0 / 4-[4-(4-carboxyphenyl)-3-[(4-methylphenyl)diazenyl]phenyl]benzoic acid
Basic Information
CAS
1912470-86-0
Multi CAS
No
Molecular Formula
C27H20N2O4
Molecular Weight
436.500000
Exact Mass
436.142307
SMILES
CC1=CC=C(C=C1)N=NC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C27H20N2O4/c1-17-2-13-23(14-3-17)28-29-25-16-22(18-4-8-20(9-5-18)26(30)31)12-15-24(25)19-6-10-21(11-7-19)27(32)33/h2-16H,1H3,(H,30,31)(H,32,33)
InChIKey
QLVOBVYOKPYEMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
126.59
TPSA
99.32
LogP / Solubility
WLOGP
7.14
MLOGP
6.31
XLogP3
6.4
Consensus LogP
6.62
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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