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(S)-Cotinine N-Oxide

CAT: 0572-TRC-C725200-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C725200-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
36508-80-2
Hazard Statement
Harmful if swallowed
Smiles
CN1[C@@H](CCC1=O)c2ccc[n+]([O-])c2
Molecular Formula
C10 H12 N2 O2
Molecular Weight
192.21
InChI
InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
Additionnal Information
IUPAC name: (5S)-1-methyl-5-(1-oxidopyridin-1-ium-3-yl)pyrrolidin-2-one
Shipping Conditions
Dry Pack
Storage Conditions
-20°C

Chemical Information

cotinine N-oxide

Cotinine N-oxide is an N-alkylpyrrolidine that is nicotine in which the methylene hydrogens at position 2 on the pyrrolidine ring have been replaced by an oxo group and the pyridine nitrogen converted into the corresponding N-oxide. A minor metabolite of nicotine. It has a role as a drug metabolite, a mouse metabolite, a human urinary metabolite and a rat metabolite. It is a member of pyridine N-oxides, a N-alkylpyrrolidine and a member of pyrrolidin-2-ones. It is functionally related to a nicotine.

CAS Number36508-80-2
PubChem CID9815514
IUPAC Name(5S)-1-methyl-5-(1-oxidopyridin-1-ium-3-yl)pyrrolidin-2-one
Molecular FormulaC10H12N2O2
Molecular Weight192.21
XLogP-1.3
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity232
SMILES
CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[O-]
InChI
InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
InChIKey
CIPULDKLIIVIER-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of cotinine N-oxide
CAS: 36508-80-2
CID: 9815514
Formula: C10H12N2O2
MW: 192.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.21
XLogP3-1.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass192.089877630
Monoisotopic Mass192.089877630
Topological Polar Surface Area45.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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