CAS RN: 82894-98-2
4-(4-NITROPHENYL)-1,2,3-THIADIAZOLE
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.20260424 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS82894-98-2
- Purity/Analytical Methods: >99.0%
82894-98-2 / 4-(4-nitrophenyl)thiadiazole
Basic Information
CAS
82894-98-2
Multi CAS
Yes
Molecular Formula
C8H5N3O2S
Molecular Weight
207.210000
Exact Mass
207.010248
InChI
InChI=1S/C8H5N3O2S/c12-11(13)7-3-1-6(2-4-7)8-5-14-10-9-8/h1-5H
InChIKey
VLRKUBATYOJPSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
52
TPSA
68.92
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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