1-(Carbamoylmethyl)pyridinium Chloride - ≥98% , CAS No.41220-29-5

CAS: 41220-29-5 Cat. No.: C153758 Molecular Weight: 172.61 EC Number: 670-351-8

GRADE & PURITY ≥98%

Synonyms

2-(1-pyridin-1-iumyl)acetamide chloride | A825470 | SCHEMBL614210 | 1-(2-Amino-2-oxoethyl)pyridin-1-ium chloride | AKOS006229762 | D87783 | N-carbamoylmethylpyridinium chloride | 1-(2-Amino-2-oxoethyl)pyridin-1-iumchloride | 1-(2-amino-2-oxoethyl)pyridini

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(1-pyridin-1-iumyl)acetamide chloride | A825470 | SCHEMBL614210 | 1-(2-Amino-2-oxoethyl)pyridin-1-ium chloride | AKOS006229762 | D87783 | N-carbamoylmethylpyridinium chloride | 1-(2-Amino-2-oxoethyl)pyridin-1-iumchloride | 1-(2-amino-2-oxoethyl)pyridini

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193018
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193018
• Canonical Smiles: C1=CC=[N+](C=C1)CC(=O)N.[Cl-]
• IUPAC Name: 2-pyridin-1-ium-1-ylacetamide;chloride
• InChIKey: IMJBHWDMQIYCEI-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O.ClH/c8-7(10)6-9-4-2-1-3-5-9;/h1-5H,6H2,(H-,8,10);1H
• Isomeric SMILES: C1=CC=[N+](C=C1)CC(=O)N.[Cl-]
• Molecular Weight: 172.61
• Reaxy-Rn: 3598642
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3598642&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinium derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinium derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinium derivatives
• Alternative Parents: Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinium - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
• 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

• Solubility: Soluble in water
• Melt Point(°C): 213 °C
• Molecular Weight: 172.610 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 119.000
• 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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