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rac-5-Methylcotinine

CAT: 0572-TRC-M294525-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M294525-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1076198-50-9
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CN1C(CCC1=O)c2cncc(C)c2
Molecular Formula
C11 H14 N2 O
Molecular Weight
190.24
InChI
InChI=1S/C11H14N2O/c1-8-5-9(7-12-6-8)10-3-4-11(14)13(10)2/h5-7,10H,3-4H2,1-2H3
Additionnal Information
IUPAC name: 1-methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1-Methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one
CAS Number1076198-50-9
PubChem CID45039788
IUPAC Name1-methyl-5-(5-methyl-3-pyridinyl)pyrrolidin-2-one
Molecular FormulaC11H14N2O
Molecular Weight190.24
XLogP0
Topological Polar Surface Area33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity229
SMILES
CC1=CC(=CN=C1)C2CCC(=O)N2C
InChI
InChI=1S/C11H14N2O/c1-8-5-9(7-12-6-8)10-3-4-11(14)13(10)2/h5-7,10H,3-4H2,1-2H3
InChIKey
WHWUCUXJDGPSSV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one
CAS: 1076198-50-9
CID: 45039788
Formula: C11H14N2O
MW: 190.24
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight190.24
XLogP30
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass190.110613074
Monoisotopic Mass190.110613074
Topological Polar Surface Area33.2 Ų
Heavy Atom Count14
Formal Charge0
Complexity229
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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