CAS RN: 84806-27-9
7-Fluorobenzo-2-oxa-1,3-diazole-4-sulfonic acid ammonium salt
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock2 grade groups
- Product code: LINF913488
84806-27-9 / azane;7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid
Basic Information
CAS
84806-27-9
Multi CAS
Yes
Molecular Formula
C6FH6N3O4S
Molecular Weight
235.200000
Exact Mass
235.006305
InChI
InChI=1S/C6H3FN2O4S.H3N/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6;/h1-2H,(H,10,11,12);1H3
InChIKey
JXLHNMVSKXFWAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
46.6
TPSA
128.29
LogP / Solubility
WLOGP
0.77
MLOGP
0.68
XLogP3
0.77
Consensus LogP
0.74
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.95
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)
-3.61
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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