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Varenicline Impurity 36

CAT: 1299-RM-V011842-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V011842-01Size:10 mg
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CAS Number
357424-07-8
Synonyms
4,6,7,8,9,10-hexahydro-1H-6,10-methanoazepino[4,5-g]quinoxaline-2,3-dione
Molecular Formula
C13H13N3O2
Molecular Weight
243.27
Target Alternative Name
Varenicline
Product Name Synonym
4,6,7,8,9,10-hexahydro-1H-6,10-methanoazepino[4,5-g]quinoxaline-2,3-dione

Chemical Information

Varenicline dioxo impurity
CAS Number357424-07-8
PubChem CID156028144
IUPAC Name(1R,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),10-triene-6,7-dione
Molecular FormulaC13H13N3O2
Molecular Weight243.26
XLogP0
Topological Polar Surface Area70.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity375
SMILES
C1[C@@H]2CNC[C@H]1C3=CC4=C(C=C23)NC(=O)C(=O)N4
InChI
InChI=1S/C13H13N3O2/c17-12-13(18)16-11-3-9-7-1-6(4-14-5-7)8(9)2-10(11)15-12/h2-3,6-7,14H,1,4-5H2,(H,15,17)(H,16,18)/t6-,7+
InChIKey
NVAFOPXADNCSMW-KNVOCYPGSA-N
Chemical Structure
2D Structure
2D structure of Varenicline dioxo impurity
CAS: 357424-07-8
CID: 156028144
Formula: C13H13N3O2
MW: 243.26
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight243.26
XLogP30
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass243.100776666
Monoisotopic Mass243.100776666
Topological Polar Surface Area70.2 Ų
Heavy Atom Count18
Formal Charge0
Complexity375
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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