Caffeidine - ≥95% , CAS No.20041-90-1

CAS: 20041-90-1 Cat. No.: C347202 Formule: C₇H₁₂N₄O Poids moléculaire: 168.2

QUALITÉ & PURETÉ ≥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

Spécifications

Synonymes

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

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Pubchem Sid

488188308

Sourires canoniques

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)

Isomères SMILES

CNC1=C(N(C=N1)C)C(=O)NC

Poids moléculaire

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
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

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.