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Topiroxostat Impurity 61

CAT: 1299-RM-T161887-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T161887-01Size:10 mg
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CAS Number
1549944-68-4
Synonyms
4- (imino (2-isonicotinoylhydrazinyl) methyl) pyridine 1-oxide
Molecular Formula
C12H11N5O2
Molecular Weight
257.25
Target Alternative Name
Topiroxostat
Product Name Synonym
4- (imino (2-isonicotinoylhydrazinyl) methyl) pyridine 1-oxide

Chemical Information

4-(Imino(2-isonicotinoylhydrazinyl)methyl)pyridine 1-oxide
CAS Number1549944-68-4
PubChem CID136798535
IUPAC NameN-[[amino-(1-oxidopyridin-1-ium-4-yl)methylidene]amino]pyridine-4-carboxamide
Molecular FormulaC12H11N5O2
Molecular Weight257.25
XLogP-0.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity333
SMILES
C1=CN=CC=C1C(=O)NN=C(C2=CC=[N+](C=C2)[O-])N
InChI
InChI=1S/C12H11N5O2/c13-11(9-3-7-17(19)8-4-9)15-16-12(18)10-1-5-14-6-2-10/h1-8H,(H2,13,15)(H,16,18)
InChIKey
SJUYJDLAINYLFV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Imino(2-isonicotinoylhydrazinyl)methyl)pyridine 1-oxide
CAS: 1549944-68-4
CID: 136798535
Formula: C12H11N5O2
MW: 257.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight257.25
XLogP3-0.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass257.09127461
Monoisotopic Mass257.09127461
Topological Polar Surface Area106 Ų
Heavy Atom Count19
Formal Charge0
Complexity333
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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