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Venlafaxine Cyclic Impurity

CAT: 0572-TRC-V120015-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V120015-1MGSize:1 mg
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CAS Number
93413-70-8
Hazard Statement
No Data Available
Smiles
COc1ccc(cc1)C2CN(C)COC23CCCCC3
Molecular Formula
C17 H25 N O2
Molecular Weight
275.39
InChI
InChI=1S/C17H25NO2/c1-18-12-16(14-6-8-15(19-2)9-7-14)17(20-13-18)10-4-3-5-11-17/h6-9,16H,3-5,10-13H2,1-2H3
Additionnal Information
IUPAC name: 5-(4-methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
CAS Number93413-70-8
PubChem CID2817659
IUPAC Name5-(4-methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
Molecular FormulaC17H25NO2
Molecular Weight275.4
XLogP3.3
Topological Polar Surface Area21.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity306
SMILES
CN1CC(C2(CCCCC2)OC1)C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H25NO2/c1-18-12-16(14-6-8-15(19-2)9-7-14)17(20-13-18)10-4-3-5-11-17/h6-9,16H,3-5,10-13H2,1-2H3
InChIKey
LAMCFGHHGFIVSC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
CAS: 93413-70-8
CID: 2817659
Formula: C17H25NO2
MW: 275.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight275.4
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass275.188529040
Monoisotopic Mass275.188529040
Topological Polar Surface Area21.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity306
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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