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PTC-124 Sodium Salt

CAT: 0572-TRC-F596070-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F596070-25MGSize:25 mg
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CAS Number
775304-59-1
Synonyms
3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic Acid Sodium Salt
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
FC1=CC=CC=C1C2=NC(C3=CC(C(O[Na])=O)=CC=C3)=NO2
Molecular Formula
C15H8FN2NaO3
Molecular Weight
306.22
InChI
InChI=1S/C15H9FN2O3.Na/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20;/h1-8H,(H,19,20);/q;+1/p-1
Additionnal Information
IUPAC name: sodium 3-(5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

PTC-124 Sodium Salt
CAS Number775304-59-1
PubChem CID23705996
IUPAC Namesodium 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
Molecular FormulaC15H8FN2NaO3
Molecular Weight306.22
Topological Polar Surface Area79.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity388
SMILES
C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC(=CC=C3)C(=O)[O-])F.[Na+]
InChI
InChI=1S/C15H9FN2O3.Na/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20;/h1-8H,(H,19,20);/q;+1/p-1
InChIKey
FGAFEQDJOICDCU-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of PTC-124 Sodium Salt
CAS: 775304-59-1
CID: 23705996
Formula: C15H8FN2NaO3
MW: 306.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.22
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass306.04166457
Monoisotopic Mass306.04166457
Topological Polar Surface Area79.1 Ų
Heavy Atom Count22
Formal Charge0
Complexity388
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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