Cyanazine amide - ≥95% , CAS No.36576-42-8

CAS: 36576-42-8 Cat. No.: C964831 Fórmula: C₉H₁₅ClN₆O Peso molecular: 258.71 PubChem CID: 115299

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C(=O)N

IUPAC Name

2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanamide

InChIKey

YUBYWFQJZICYNO-UHFFFAOYSA-N

INCHI

1S/C9H15ClN6O/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5(11)17/h4H2,1-3H3,(H2,11,17)(H2,12,13,14,15,16)

SMILES isoméricas

CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C(=O)N

PubChem CID

115299

Peso molecular

258.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: 1,3,5-triazine-2,4-diamines Secondary alkylarylamines N-aliphatic s-triazines Chloro-s-triazines Aryl chlorides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - 2,4-diamine-s-triazine - Chloro-s-triazine - Halo-s-triazine - Amino-1,3,5-triazine - Aminotriazine - Secondary aliphatic/aromatic amine - N-aliphatic s-triazine - Aryl chloride - Triazine - Aryl halide - 1,3,5-triazine - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Organoheterocyclic compound - Secondary amine - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Peso molecular: 258.709 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 258.1 Da
• Monoisotopic Mass: 258.1 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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