![CAS 2244927-92-0 [1,1′-Biphenyl]-3,5-dicarboxylic acid, 4′-[(1E)-2-(3′,5′-dicarboxy[1,1′-biphenyl]-4-yl)diazenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2244927-92-0.gif)
CAS RN: 2244927-92-0
[1,1′-Biphenyl]-3,5-dicarboxylic acid, 4′-[(1E)-2-(3′,5′-dicarboxy[1,1′-biphenyl]-4-yl)diazenyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250121 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2244927-92-0
- Purity/Analytical Methods: >99.0%
2244927-92-0 / 5-[4-[[4-(3,5-dicarboxyphenyl)phenyl]diazenyl]phenyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
2244927-92-0
Multi CAS
No
Molecular Formula
C28H18N2O8
Molecular Weight
510.400000
Exact Mass
510.106316
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)N=NC3=CC=C(C=C3)C4=CC(=CC(=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C28H18N2O8/c31-25(32)19-9-17(10-20(13-19)26(33)34)15-1-5-23(6-2-15)29-30-24-7-3-16(4-8-24)18-11-21(27(35)36)14-22(12-18)28(37)38/h1-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKey
BFYDKFHCSCNKAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
4
Molar refractivity
135.77
TPSA
173.92
LogP / Solubility
WLOGP
6.23
MLOGP
5.52
XLogP3
5.1
Consensus LogP
5.62
Log S (ESOL)
-6.87
Class (ESOL)
Insoluble
Log S (Ali)
-8.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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