CAS RN: 21919-05-1
CB-1954
Product Availability
Choose a grade to view its available package options.
9 package records9 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250810 | 5mg / 25mg | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTC3656
- Purity/Analytical Methods: >98.0%(HPLC)
21919-05-1 / 5-(aziridin-1-yl)-2,4-dinitrobenzamide
Basic Information
CAS
21919-05-1
Multi CAS
No
Molecular Formula
C9H8N4O5
Molecular Weight
252.180000
Exact Mass
252.049469
SMILES
C1CN1C2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
InChIKey
WOCXQMCIOTUMJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
60.48
TPSA
132.38
LogP / Solubility
WLOGP
0.42
MLOGP
0.38
Consensus LogP
0.27
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-3.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 560103-80-2 N-[4-(2,4-Dimethylphenyl)-2-thiazolyl]-4-pyridinecarboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d5563-jpgcontextbwfzdgvyfhjvb3r8mzm5ndd8aw1hz2uvanblz3xoyjavagyylzg5mza0ndm1mjyxnzqvrdu1njmuanbnfdi4mzdlotg2mzzmngq0owqwzwzmmzvknju1mzlhnzywowezmzuzmzfhmzk0yje5zjhjzjezyze1otuxztizndk.jpeg)
