Theophyllidine Hydrochloride - ≥95% , CAS No.116131-08-9

CAS: 116131-08-9 Cat. No.: T936612 PubChem CID: 71752502

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1=C(NC=N1)C(=O)NC.Cl
• IUPAC Name: N-methyl-4-(methylamino)-1H-imidazole-5-carboxamide;hydrochloride
• InChIKey: OAHAZBQSUILUIJ-UHFFFAOYSA-N
• INCHI: 1S/C6H10N4O.ClH/c1-7-5-4(6(11)8-2)9-3-10-5;/h3,7H,1-2H3,(H,8,11)(H,9,10);1H
• Isomeric SMILES: CNC1=C(NC=N1)C(=O)NC.Cl
• Alternate CAS: 116131-08-9
• PubChem CID: 71752502

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Carbonylimidazoles Imidolactams Aminoimidazoles Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Imidazole-4-carbonyl group - Aminoimidazole - Imidolactam - Azole - Imidazole - Vinylogous amide - Heteroaromatic compound - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrochloride - Amine - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 190.630 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 190.062 Da
• Monoisotopic Mass: 190.062 Da
• Topological Polar Surface Area: 69.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• 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: 2

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