Trigonelline Hydrochloride - 10mM in DMSO , CAS No.6138-41-6

CAS: 6138-41-6 Cat. No.: T425085 Molecular Weight: 173.6 Beilstein Registry Number: 22(3/4)463 EC Number: 228-119-5 PubChem CID: 134606

GRADE & PURITY 10mM in DMSO

Synonyms

MLS002695953 | CCG-266381 | Prestwick2_000047 | EINECS 228-119-5 | Pyridinium, 3-carboxy-1-methyl-, chloride (1:1); 3-Carboxy-1-methylpyridinium chloride (7CI); Pyridinium, 3-carboxy-1-methyl-, chloride (8CI,9CI); Trigonelline, chloride (6CI); N-Methyl-3-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities).

Specifications

Synonyms

MLS002695953 | CCG-266381 | Prestwick2_000047 | EINECS 228-119-5 | Pyridinium, 3-carboxy-1-methyl-, chloride (1:1); 3-Carboxy-1-methylpyridinium chloride (7CI); Pyridinium, 3-carboxy-1-methyl-, chloride (8CI, 9CI); Trigonelline, chloride (6CI); N-Methyl-3-

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Pubchem Sid: 528774991
• Canonical Smiles: C[N+]1=CC=CC(=C1)C(=O)O.[Cl-]
• IUPAC Name: 1-methylpyridin-1-ium-3-carboxylic acid;chloride
• InChIKey: TZSYLWAXZMNUJB-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H
• Isomeric SMILES: C[N+]1=CC=CC(=C1)C(=O)O.[Cl-]
• PubChem CID: 134606
• Molecular Weight: 173.6
• Beilstein: 22(3/4)463
• Reaxy-Rn: 9640059

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: N-methylpyridinium compounds Pyridinium derivatives Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - N-methylpyridinium - Pyridinium - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organic chloride salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 173.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 173.024 Da
• Monoisotopic Mass: 173.024 Da
• Topological Polar Surface Area: 41.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Liu Hongmei, Chang Hong, Lv Jia, Jiang Cong, Li Zhenxi, Wang Fei, Wang Hui, Wang Mingming, Liu Chongyi, Wang Xinyu, Shao Naimin, He Bingwei, Shen Wanwan, Zhang Qiang, Cheng Yiyun.  (2016)  Screening of efficient siRNA carriers in a library of surface-engineered dendrimers.  Scientific Reports,  6  (1): (1-11).  [PMID:27121799] [10.1038/srep25069]

2. Jian-Jun Zhong, Lingling Zhao, Yuanxin Guo, Zhanming Li, Hua Ye, Huanan Guan, Zhiqiang Xing, Weiqing Wang.  (2024)  Cation-exchange/hydrophilic interaction mixed-mode liquid chromatographic method for analyzing the trigonelline class of bioactives in coffee beans.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.106011]