Trigonelline hydrochloride

Trigonelline hydrochloride

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Catalog Number ACM6138416
CAS Number 6138-41-6
Structure
Synonyms 3-Carboxy-1-methylpyridinium chloride
IUPAC Name 1-Methylpyridin-1-ium-3-carboxylic acid;chloride
Molecular Weight 173.6
Molecular Formula C7H8ClNO2
Canonical 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
InChI Key TZSYLWAXZMNUJB-UHFFFAOYSA-N
Melting Point 260 °C
Purity 95%+
Storage Inert atmosphere, room temperature
Complexity 136
Covalently-Bonded Unit Count 2
Defined Atom Stereocenter Count 0
Exact Mass 173.0243562
Heavy Atom Count 11
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
Monoisotopic Mass 173.0243562
PhysicalState Solid
Rotatable Bond Count 1
Topological Polar Surface Area 41.2 Ų

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