3-Carbamyl-1-methylpyridinium Chloride - ≥98% , CAS No.1005-24-9

CAS: 1005-24-9 Cat. No.: C153426 Molecular Weight: 172.61 EC Number: 463-670-7

GRADE & PURITY ≥98%

Synonyms

(-)-7-((2S,3S,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)-1,5-dihydro-4H-pyrrolo(3,2-d)pyrimidin-4-one monohydrochloride | 3-Carbamyl-1-methylpyridinium chloride | M0375 | METHYL NIACINAMIDE CHLORIDE | N-Methylnicotinamide chloride | EINECS 213

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(-)-7-((2S, 3S, 4R, 5R)-3, 4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)-1, 5-dihydro-4H-pyrrolo(3, 2-d)pyrimidin-4-one monohydrochloride | 3-Carbamyl-1-methylpyridinium chloride | M0375 | METHYL NIACINAMIDE CHLORIDE | N-Methylnicotinamide chloride | EINECS 213

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754539
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754539
• Canonical Smiles: C[N+]1=CC=CC(=C1)C(=O)N.[Cl-]
• IUPAC Name: 1-methylpyridin-1-ium-3-carboxamide;chloride
• InChIKey: BWVDQVQUNNBTLK-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H
• Isomeric SMILES: C[N+]1=CC=CC(=C1)C(=O)N.[Cl-]
• WGK Germany: 3
• RTECS: UU1925000
• Molecular Weight: 172.61
• Reaxy-Rn: 3574479
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3574479&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: N-methylpyridinium compounds Pyridinium derivatives Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - N-methylpyridinium - Pyridinium - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - 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 nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Molecular Weight: 172.610 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 172.04 Da
• Monoisotopic Mass: 172.04 Da
• Topological Polar Surface Area: 47.000 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

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