CAS RN: 104-23-4
4′-Aminoazobenzene-4-sulphonic 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.20260113 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong, Guangdong, Hebei | Inquiry |
- Product code: starshine_CAS104-23-4
- Purity/Analytical Methods: >99.0%
104-23-4 / 4-[(4-aminophenyl)diazenyl]benzenesulfonic acid
4-((4-aminophenyl)diazenyl)benzenesulfonic acid | 4'-Aminoazobenzene-4-sulphonic acid | C.I. Food Yellow 6
Basic Information
CAS
104-23-4
Multi CAS
Yes
Molecular Formula
C12H11N3O3S
Molecular Weight
277.300000
Exact Mass
277.052112
SMILES
C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)
InChIKey
PPVRMPPLECDING-UHFFFAOYSA-N
Synonyms
4-((4-aminophenyl)diazenyl)benzenesulfonic acid
4'-Aminoazobenzene-4-sulphonic acid
C.I. Food Yellow 6
4-Aminoazobenzene-4'-sulfonic acid
Aminoazobenzenesulfonic acid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
71.29
TPSA
105.11
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
2.2
Consensus LogP
2.57
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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