![CAS 91366-65-3 ABD-F [=4-(Aminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for Determination of Thiols] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5597-jpgcontextbwfzdgvyfhjvb3r8mzkwmdb8aw1hz2uvanblz3xozdyvade5lzg5mjg1mtg5otu5otgvqtu1otcuanbnfgizmta1yze1yjjhzdk4ntgwnmqxmwuzyjg0zjnhzda2ogexmjgyytc1yjdiytjjzdvkymu0nzjjmznmnzhlntg.jpeg)
CAS RN: 91366-65-3
ABD-F [=4-(Aminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for Determination of Thiols]
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock2 grade groups
- Product code: ICTA5597
- Purity/Analytical Methods: >98.0%(T)(N)
91366-65-3 / 7-fluoro-2,1,3-benzoxadiazole-4-sulfonamide
Basic Information
CAS
91366-65-3
Multi CAS
Yes
Molecular Formula
C6FH4N3O3S
Molecular Weight
217.180000
Exact Mass
216.995740
InChI
InChI=1S/C6H4FN3O3S/c7-3-1-2-4(14(8,11)12)6-5(3)9-13-10-6/h1-2H,(H2,8,11,12)
InChIKey
XROXHZMRDABMHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
43.14
TPSA
99.08
LogP / Solubility
WLOGP
0.01
MLOGP
0.01
XLogP3
-0.2
Consensus LogP
-0.06
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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