CAS RN: 2044-88-4
N-methyl-2,4-dinitroaniline
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.20260401 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shandong, Shanghai | Inquiry |
- Product code: starshine_CAS2044-88-4
- Purity/Analytical Methods: >99.0%
2044-88-4 / N-methyl-2,4-dinitroaniline
Basic Information
CAS
2044-88-4
Multi CAS
No
Molecular Formula
C7H7N3O4
Molecular Weight
197.150000
Exact Mass
197.043656
SMILES
CNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3
InChIKey
IQEJEZOCXWJNKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
49.3
TPSA
98.31
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
2.2
Consensus LogP
1.7
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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