Caffeidine - ≥95% , CAS No.20041-90-1

CAS: 20041-90-1 Cat. No.: C347202 Peso molecular: 168.2

GRADE & PURITY ≥95%

Synonyms

Caffeidine | EN300-142143 | VT2A7LG4EQ | CAFFEINE IMPURITY E [EP IMPURITY] | CAFFEINE MONOHYDRATE IMPURITY E [EP IMPURITY] | N,3-dimethyl-5-(methylamino)imidazole-4-carboxamide | N,1-dimethyl-4-(methylamino)-1H-imidazole-5-carboxamide | DTXSID80173862 | 1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Caffeidine | EN300-142143 | VT2A7LG4EQ | CAFFEINE IMPURITY E [EP IMPURITY] | CAFFEINE MONOHYDRATE IMPURITY E [EP IMPURITY] | N, 3-dimethyl-5-(methylamino)imidazole-4-carboxamide | N, 1-dimethyl-4-(methylamino)-1H-imidazole-5-carboxamide | DTXSID80173862 | 1

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488188308
• Sonrisas canónicas: CNC1=C(N(C=N1)C)C(=O)NC
• IUPAC Name: N,3-dimethyl-5-(methylamino)imidazole-4-carboxamide
• InChIKey: FNYXJOYPHLKLRW-UHFFFAOYSA-N
• INCHI: 1S/C7H12N4O/c1-8-6-5(7(12)9-2)11(3)4-10-6/h4,8H,1-3H3,(H,9,12)
• Isómeros SMILES: CNC1=C(N(C=N1)C)C(=O)NC
• Peso molecular: 168.2
• Reaxy-Rn: 149517
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=149517&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Secondary alkylarylamines Carbonylimidazoles N-substituted imidazoles Imidolactams Aminoimidazoles Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Imidazole-4-carbonyl group - Secondary aliphatic/aromatic amine - Aminoimidazole - N-substituted imidazole - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Secondary carboxylic acid amide - Secondary amine - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries 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

Propiedades químicas y físicas

• Peso molecular: 168.200 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.101 Da
• Monoisotopic Mass: 168.101 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 173.000
• 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

Referencias

1. Yujie Ai, Qidi Wu, Haibo Yuan, Yingqin He, Yongwen Jiang, Suzhen Niu.  (2024)  Development of a rapid, accurate and efficient HPLC method for simultaneous determination of catechins and theaflavins in black tea.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.105990]