CAS RN: 2581-69-3
DISPERSE ORANGE 1
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260525 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong, Chongqing | Inquiry |
- Product code: starshine_CAS2581-69-3
- Purity/Analytical Methods: >99.0%
2581-69-3 / 4-[(4-nitrophenyl)diazenyl]-N-phenylaniline
Basic Information
CAS
2581-69-3
Multi CAS
No
Molecular Formula
C18H14N4O2
Molecular Weight
318.300000
Exact Mass
318.111676
SMILES
C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H14N4O2/c23-22(24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H
InChIKey
YFVXLROHJBSEDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
93.44
TPSA
79.89
LogP / Solubility
WLOGP
5.75
MLOGP
5.08
XLogP3
5.5
Consensus LogP
5.44
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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