CAS RN: 1473404-51-1
Nef-IN-B9
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260226 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260512 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260124 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20250407 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250616 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250524 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1473404-51-1
- Purity/Analytical Methods: >99.0%
1473404-51-1 / 4-[(3-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide
Basic Information
CAS
1473404-51-1
Multi CAS
No
Molecular Formula
C16H11ClN6O3S
Molecular Weight
402.800000
Exact Mass
402.030187
SMILES
C1=CC(=CC(=C1)Cl)N=NC2=C(NN(C2=O)C(=S)N)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H11ClN6O3S/c17-10-2-1-3-11(8-10)19-20-14-13(21-22(15(14)24)16(18)27)9-4-6-12(7-5-9)23(25)26/h1-8,21H,(H2,18,27)
InChIKey
LEQSBTDRMOZWRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
104.95
TPSA
131.67
LogP / Solubility
WLOGP
3.91
MLOGP
3.47
XLogP3
4.4
Consensus LogP
3.93
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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