CAS RN: 20440-91-9
4,4′-Dimethoxy-4”-nitrotriphenylamine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260213 | 50mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS20440-91-9
- Purity/Analytical Methods: >99.0%
20440-91-9 / N,N-bis(4-methoxyphenyl)-4-nitroaniline
Basic Information
CAS
20440-91-9
Multi CAS
No
Molecular Formula
C20H18N2O4
Molecular Weight
350.400000
Exact Mass
350.126657
SMILES
COC1=CC=C(C=C1)N(C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H18N2O4/c1-25-19-11-7-16(8-12-19)21(17-9-13-20(26-2)14-10-17)15-3-5-18(6-4-15)22(23)24/h3-14H,1-2H3
InChIKey
IRTXFNPBVZYVOU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
100.88
TPSA
64.84
LogP / Solubility
WLOGP
5.08
MLOGP
4.49
XLogP3
5.2
Consensus LogP
4.92
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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