2-Chloronicotinamide - ≥98% , CAS No.10366-35-5

CAS: 10366-35-5 Cat. No.: C154057 Fórmula: C₆H₅ClN₂O Peso molecular: 156.57 Beilstein Registry Number: 22(2)36 Número CE: 233-808-9

GRADE & PURITY ≥98%

Synonyms

chloronicotinamide | BCP23241 | 3-Pyridinecarboxamide, 2-chloro- | AKOS000121160 | EN300-26649 | EINECS 233-808-9 | A23892 | AM20050624 | Z33546502 | 2-Chloronicotinamide | 2-chloro-nicotinamide | FT-0611978 | 2-Chloronicotinamide, 98% | InChI=1/C6H5ClN2O

Storage

Room temperature

Shipped In

Normal

Visão geral

2-Chloronicotinamide was used in the synthesis of pyrrolopyridines and thiol ester derived from 2-mecaptonicotinamide.

Specifications

Sinónimos

chloronicotinamide | BCP23241 | 3-Pyridinecarboxamide, 2-chloro- | AKOS000121160 | EN300-26649 | EINECS 233-808-9 | A23892 | AM20050624 | Z33546502 | 2-Chloronicotinamide | 2-chloro-nicotinamide | FT-0611978 | 2-Chloronicotinamide, 98% | InChI=1/C6H5ClN2O

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488186108
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186108
• Sorrisos canónicos: C1=CC(=C(N=C1)Cl)C(=O)N
• IUPAC Name: 2-chloropyridine-3-carboxamide
• InChIKey: ZQZAHPFFZWEUCL-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN2O/c7-5-4(6(8)10)2-1-3-9-5/h1-3H,(H2,8,10)
• SMILES isoméricas: C1=CC(=C(N=C1)Cl)C(=O)N
• WGK Alemanha: 3
• Peso molecular: 156.57
• Beilstein: 22(2)36
• Reaxy-Rn: 119026
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119026&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: 2-halopyridines Aryl chlorides Vinylogous halides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - 2-halopyridine - Aryl chloride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 164-167°C
• Peso molecular: 156.570 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 156.009 Da
• Monoisotopic Mass: 156.009 Da
• Topological Polar Surface Area: 56.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• 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: 1

Referências

1. Zhe-Ming Wu, Feng Xie, Wen Zheng, Chang-Feng Liu, Chao-Ping Lin, Ren-Chao Zheng, Yu-Guo Zheng.  (2023)  Structure-Oriented Engineering of Amidase: Modification of Twisted Access Tunnel for Efficient Synthesis of 2-Chloronicotinic Acid.  ACS Catalysis,      [PMID:] [10.1021/acscatal.3c01469]

2. Ren-Chao Zheng, Jian-Qiang Jin, Zhe-Ming Wu, Xiao-Ling Tang, Li-Qun Jin, Yu-Guo Zheng.  (2017)  Biocatalytic hydrolysis of chlorinated nicotinamides by a superior AS family amidase and its application in enzymatic production of 2-chloronicotinic acid.  BIOORGANIC CHEMISTRY,      [PMID:29153589] [10.1016/j.bioorg.2017.11.001]

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 10366-35-5, the molecular formula is C6H5ClN2O, and the molecular weight is 156.57 g/mol. InChIKey ZQZAHPFFZWEUCL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.