![CAS 2642549-41-3 5′-(4-aminophenyl)-2′,4′,6′-trimethyl-[1,1′:3′,1”-terphenyl]-4,4”-diamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2642549-41-3.gif)
CAS RN: 2642549-41-3
5′-(4-aminophenyl)-2′,4′,6′-trimethyl-[1,1′:3′,1”-terphenyl]-4,4”-diamine
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.20251128 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2642549-41-3
- Purity/Analytical Methods: >99.0%
2642549-41-3 / 4-[3,5-bis(4-aminophenyl)-2,4,6-trimethylphenyl]aniline
Basic Information
CAS
2642549-41-3
Multi CAS
No
Molecular Formula
C27H27N3
Molecular Weight
393.500000
Exact Mass
393.220498
SMILES
CC1=C(C(=C(C(=C1C2=CC=C(C=C2)N)C)C3=CC=C(C=C3)N)C)C4=CC=C(C=C4)N
InChI
InChI=1S/C27H27N3/c1-16-25(19-4-10-22(28)11-5-19)17(2)27(21-8-14-24(30)15-9-21)18(3)26(16)20-6-12-23(29)13-7-20/h4-15H,28-30H2,1-3H3
InChIKey
SMPAQHJLSWWJPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
130.2
TPSA
78.06
LogP / Solubility
WLOGP
6.36
MLOGP
5.62
XLogP3
5.9
Consensus LogP
5.96
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
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
Yes
Log Kp (skin permeation)
-0.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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