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Varenicline Impurity 26

CAT: 1596-AR-V06417-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-V06417-01Size:10 Units
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CAS Number
2306217-14-9
Synonyms
1- (6,7,9,10-tetrahydro-8H-6,10-methanoazepino[4,5-g]quinoxalin-8-yl) ethane-1,2-diol
Molecular Formula
C15H17N3O2
Molecular Weight
271.32
API Name
Varenicline

Chemical Information

3FV6Kvp4F6
CAS Number2306217-14-9
PubChem CID176489771
IUPAC Name1-[(1R,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethane-1,2-diol
Molecular FormulaC15H17N3O2
Molecular Weight271.31
XLogP0.1
Topological Polar Surface Area69.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity339
SMILES
C1[C@@H]2CN(C[C@H]1C3=CC4=NC=CN=C4C=C23)C(CO)O
InChI
InChI=1S/C15H17N3O2/c19-8-15(20)18-6-9-3-10(7-18)12-5-14-13(4-11(9)12)16-1-2-17-14/h1-2,4-5,9-10,15,19-20H,3,6-8H2/t9-,10+,15?
InChIKey
AZMSEUVYUPVBIY-WYPFBEBGSA-N
Chemical Structure
2D Structure
2D structure of 3FV6Kvp4F6
CAS: 2306217-14-9
CID: 176489771
Formula: C15H17N3O2
MW: 271.31
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight271.31
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass271.132076794
Monoisotopic Mass271.132076794
Topological Polar Surface Area69.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity339
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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