![CAS 106704-35-2 4-[10-(4-Aminophenyl)anthracen-9-yl]aniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/106704-35-2.gif)
CAS RN: 106704-35-2
4-[10-(4-Aminophenyl)anthracen-9-yl]aniline
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- Product code: starshine_CAS106704-35-2
- Purity/Analytical Methods: >99.0%
106704-35-2 / 4-[10-(4-aminophenyl)anthracen-9-yl]aniline
Benzenamine, 4,4'-(9,10-anthracenediyl)bis- | DTXSID70389016 | RefChem:322832
Basic Information
CAS
106704-35-2
Multi CAS
Yes
Molecular Formula
C26H20N2
Molecular Weight
360.400000
Exact Mass
360.162649
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C4=CC=C(C=C4)N)C5=CC=C(C=C5)N
InChI
InChI=1S/C26H20N2/c27-19-13-9-17(10-14-19)25-21-5-1-2-6-22(21)26(18-11-15-20(28)16-12-18)24-8-4-3-7-23(24)25/h1-16H,27-28H2
InChIKey
ASNOFHCTUSIHOM-UHFFFAOYSA-N
Synonyms
Benzenamine, 4,4'-(9,10-anthracenediyl)bis-
DTXSID70389016
RefChem:322832
DTXCID50339877
4-[10-(4-aminophenyl)anthracen-9-yl]aniline
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
26
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
121.15
TPSA
52.04
LogP / Solubility
WLOGP
6.49
MLOGP
5.73
XLogP3
6.3
Consensus LogP
6.17
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
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)
-0.31
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
3.5
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