CAS RN: 20138-79-8
2,1,3-Benzothiadiazole-4,7-dicarbonitrile
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.20250508 | 20mg / 100mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINB887129
20138-79-8 / 2,1,3-benzothiadiazole-4,7-dicarbonitrile
Basic Information
CAS
20138-79-8
Multi CAS
No
Molecular Formula
C8H2N4S
Molecular Weight
186.200000
Exact Mass
186.000017
SMILES
C1=C(C2=NSN=C2C(=C1)C#N)C#N
InChI
InChI=1S/C8H2N4S/c9-3-5-1-2-6(4-10)8-7(5)11-13-12-8/h1-2H
InChIKey
POMSJEIURSYOHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
H-bond acceptors
5
Molar refractivity
46.84
TPSA
73.36
LogP / Solubility
WLOGP
1.43
MLOGP
1.26
XLogP3
1.2
Consensus LogP
1.3
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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