Caffeidine - ≥95% , CAS No.20041-90-1

CAS: 20041-90-1 Cat. No.: C347202 分子式: C₇H₁₂N₄O 分子量: 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

同義語

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

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• パブケム・シド: 488188308
• カノニカル・スマイル: 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)
• 異性体SMILES: CNC1=C(N(C=N1)C)C(=O)NC
• 分子量: 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
    • 分類 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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

参考文献

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]

よくある質問

What is the purity of this product?

This product is supplied at ≥95% 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 20041-90-1, the molecular formula is C7H12N4O, and the molecular weight is 168.2 g/mol. InChIKey FNYXJOYPHLKLRW-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.