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Trigonelline Hydrochloride

CAT: 0607-N2577-5.1Size: 10 mM (in 1mL DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-N2577-5.1Size:10 mM (in 1mL DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6138-41-6
Product Name Alternative
1-methylpyridin-1-ium-3-carboxylic acid;chloride
Field of Research
Natural Products
Purity
0.98
Form
A solid
Solubility
insoluble in EtOH; ≥34.45 mg/mL in H2O; ≥4.05 mg/mL in DMSO
Smiles
C[N+]1=CC=CC(=C1)C(=O)O.[Cl-]
Molecular Formula
C7H8ClNO2
Molecular Weight
173.6
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Trigonelline Hydrochloride

Trigonelline HCl is a citraconoyl group.

CAS Number6138-41-6
PubChem CID134606
IUPAC Name1-methylpyridin-1-ium-3-carboxylic acid chloride
Molecular FormulaC7H8ClNO2
Molecular Weight173.60
Topological Polar Surface Area41.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity136
SMILES
C[N+]1=CC=CC(=C1)C(=O)O.[Cl-]
InChI
InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H
InChIKey
TZSYLWAXZMNUJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trigonelline Hydrochloride
CAS: 6138-41-6
CID: 134606
Formula: C7H8ClNO2
MW: 173.60
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight173.60
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass173.0243562
Monoisotopic Mass173.0243562
Topological Polar Surface Area41.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity136
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
301075-01Trigonelline Hydrochloride
CS-O-15434Trigonelline-d3 Hydrochloride
A14814-500Trigonelline Hydrochloride 500mg
A14814-50Trigonelline Hydrochloride 50mg
A14814-25Trigonelline Hydrochloride 25mg
A14814-100Trigonelline Hydrochloride 100mg
A14814-10mM-DTrigonelline Hydrochloride 10mM * 1mL in DMSO
372038Trigonelline hydrochloride discontinued. See 301075
MBS576510Trigonelline

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