![CAS 254973-02-9 AABD-SH (=4-Acetamido-7-mercapto-2,1,3-benzoxadiazole) [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5576-jpgcontextbwfzdgvyfhjvb3r8mzc0ntz8aw1hz2uvanblz3xozjivadmxlzg5mjg1mtgynzuxmdivqtu1nzyuanbnfda1mdc4mwezmdhhodllodjjodm4ndvmmmy4mgnimdblytq1nzi1zwewyzywotflotc4ymu5mtiwnjc3yte4nmu.jpeg)
CAS RN: 254973-02-9
AABD-SH (=4-Acetamido-7-mercapto-2,1,3-benzoxadiazole) [for HPLC Labeling]
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: ICTA5576
- Purity/Analytical Methods: >95.0%(HPLC)
254973-02-9 / N-(4-sulfanyl-2,1,3-benzoxadiazol-7-yl)acetamide
Basic Information
CAS
254973-02-9
Multi CAS
No
Molecular Formula
C8H7N3O2S
Molecular Weight
209.230000
Exact Mass
209.025898
SMILES
CC(=O)NC1=CC=C(C2=NON=C12)S
InChI
InChI=1S/C8H7N3O2S/c1-4(12)9-5-2-3-6(14)8-7(5)10-13-11-8/h2-3,14H,1H3,(H,9,12)
InChIKey
FNYDOGDWHMLWTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
53.36
TPSA
68.02
LogP / Solubility
WLOGP
1.47
MLOGP
1.29
XLogP3
0.5
Consensus LogP
1.09
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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)
-2.95
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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