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Trigonelline

CAT: 0013-GTR19159071-06Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19159071-06Size:25 mg
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Description
Trigonelline, an alkaloid with potential antidiabetic activity, is present in considerable amounts in coffee.
CAS Number
535-83-1
Product Name Alternative
Trigenolline
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 7.14 mg/mL (52.06 mM)
Smiles
C[n+]1cccc (c1) C (=O) [O-]
Molecular Formula
C7H7NO2
Molecular Weight
137.14
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

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
Loading 3D structure...
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

Alternative Products

CatalogName
MBS576510Trigonelline
N2577-5.1Trigonelline Hydrochloride
TRC-T794053-1GTrigonelline Chloride
A14825-5Trigonelline 5mg
MBS575574Trigonelline HCl

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