CAS RN: 5042-54-6
5-(phenylazo)toluene-2,4-diamine
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.20260523 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS5042-54-6
- Purity/Analytical Methods: >99.0%
5042-54-6 / 4-methyl-6-phenyldiazenylbenzene-1,3-diamine
Basic Information
CAS
5042-54-6
Multi CAS
Yes
Molecular Formula
C13H14N4
Molecular Weight
226.280000
Exact Mass
226.121846
InChI
InChI=1S/C13H14N4/c1-9-7-13(12(15)8-11(9)14)17-16-10-5-3-2-4-6-10/h2-8H,14-15H2,1H3
InChIKey
JSWCBDPQYMLZPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.62
TPSA
76.76
LogP / Solubility
WLOGP
3.57
MLOGP
3.15
XLogP3
2.7
Consensus LogP
3.14
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56
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
No
Synthetic Accessibility
1.5
