3-pyridin-1-ium-3-yl-2H-oxadiazol-3-ium-5-one 5226-94-8 CAS NO.5226-94-8

Min.Order: 1 Gram
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Product Details

Keywords

3-pyridin-3-yl-1-oxa-2-aza-3-azoniacyclopent-3-en-5-one
5226-94-8
98%

Quick Details

ProName: 3-pyridin-1-ium-3-yl-2H-oxadiazol-3-iu...
CasNo: 5226-94-8
Molecular Formula: C7H7N3O2++
Appearance: Solid
Application: Organic Chemicals
DeliveryTime: as client's demand quantity
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 100 Kilogram/Month
Purity: 99%
Storage: room temperature
Transportation: as requested
LimitNum: 1 Gram
Heavy metal: N/A
Grade: Industrial Grade

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Details

Identification and Related Records
【Name】
5-oxo-3-(pyridin-3-yl)-2,5-dihydro-1,2,3-oxadiazol-3-ium
【Iupac name】
3-pyridin-1-ium-3-yl-2H-oxadiazol-3-ium-5-one
【CAS Registry number】
5226-94-8
【Synonyms】
3-Pyridyl sydnone
Sydnone, 3-(3-pyridinyl)-
NSC47416
NSC-47416
5226-94-8
【Molecular Formula】
C7H6N3O2 (Products with the same molecular formula)
【Molecular Weight】
164.1409
【Inchi】
InChI=1/C7H5N3O2/c11-7-5-10(9-12-7)6-2-1-3-8-4-6/h1-5H/p+1
【Canonical SMILES】
C1=CC(=C[NH+]=C1)[N+]2=CC(=O)ON2
【MOL File】
5226-94-8.mol
Chemical and Physical Properties
【Computed Properties】
Molecular Weight:165.14938 [g/mol]
Molecular Formula:C7H7N3O2+2
XLogP3-AA:1.1
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:165.053826
MonoIsotopic Mass:165.053826
Topological Polar Surface Area:55.5
Heavy Atom Count:12
Formal Charge:2
Complexity:227
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:6

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