CAS RN: 1726-77-8
2,4-dinitro-N-(octylideneamino)aniline
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.20250707 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1726-77-8
- Purity/Analytical Methods: >99.0%
1726-77-8 / 2,4-dinitro-N-[(E)-octylideneamino]aniline
Basic Information
CAS
1726-77-8
Multi CAS
No
Molecular Formula
C14H20N4O4
Molecular Weight
308.330000
Exact Mass
308.148455
SMILES
CCCCCCC/C=N/NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H20N4O4/c1-2-3-4-5-6-7-10-15-16-13-9-8-12(17(19)20)11-14(13)18(21)22/h8-11,16H,2-7H2,1H3/b15-10+
InChIKey
HIPWOUSEWCCFDN-XNTDXEJSSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
85.24
TPSA
110.67
LogP / Solubility
WLOGP
4.26
MLOGP
3.76
XLogP3
3.8
Consensus LogP
3.94
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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