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Trigoneline

CAT: 1596-AR-N08612-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N08612-06Size:250 Units
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CAS Number
535-83-1
Molecular Formula
C8H9N3O4
Molecular Weight
137.14
API Name
Nicotine

Chemical Information

Trigonelline

N-methylnicotinate is an iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group. It has a role as a plant metabolite, a food component and a human urinary metabolite. It is an alkaloid and an iminium betaine. It is functionally related to a nicotinate. It is a conjugate base of a N-methylnicotinic acid.

CAS Number535-83-1
PubChem CID5570
IUPAC Name1-methylpyridin-1-ium-3-carboxylate
Molecular FormulaC7H7NO2
Molecular Weight137.14
XLogP1.2
Topological Polar Surface Area44
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity130
SMILES
C[N+]1=CC=CC(=C1)C(=O)[O-]
InChI
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChIKey
WWNNZCOKKKDOPX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trigonelline
CAS: 535-83-1
CID: 5570
Formula: C7H7NO2
MW: 137.14
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight137.14
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass137.047678466
Monoisotopic Mass137.047678466
Topological Polar Surface Area44 Ų
Heavy Atom Count10
Formal Charge0
Complexity130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
AR-T03379-01Trigonelline Chloride

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