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(R,S)-Cotinine-d3 N-Oxide

CAT: 0572-TRC-C725203-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C725203-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1215561-37-7
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])N1C(CCC1=O)c2ccc[n+]([O-])c2
Molecular Formula
C10 2H3 H9 N2 O2
Molecular Weight
195.23
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/i1D3
Additionnal Information
IUPAC name: 5-(1-oxidopyridin-1-ium-3-yl)-1-(trideuteriomethyl)pyrrolidin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(R,S)-Cotinine-d3 N-Oxide
CAS Number1215561-37-7
PubChem CID46781075
IUPAC Name5-(1-oxidopyridin-1-ium-3-yl)-1-(trideuteriomethyl)pyrrolidin-2-one
Molecular FormulaC10H12N2O2
Molecular Weight195.23
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
[2H]C([2H])([2H])N1C(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/i1D3
InChIKey
CIPULDKLIIVIER-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of (R,S)-Cotinine-d3 N-Oxide
CAS: 1215561-37-7
CID: 46781075
Formula: C10H12N2O2
MW: 195.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.23
XLogP3-1.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass195.108707868
Monoisotopic Mass195.108707868
Topological Polar Surface Area45.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity232
Isotope Atom Count3
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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