1-(1-methyl-1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid - ≥95% , CAS No.1339565-89-7

CAS: 1339565-89-7 Cat. No.: M1231297 Peso molecular: 195.22

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1C=CN=C1N2CCC(C2)C(=O)O
• IUPAC Name: 1-(1-methylimidazol-2-yl)pyrrolidine-3-carboxylic acid
• InChIKey: RFYXIKNCQWHSQD-UHFFFAOYSA-N
• INCHI: 1S/C9H13N3O2/c1-11-5-3-10-9(11)12-4-2-7(6-12)8(13)14/h3,5,7H,2,4,6H2,1H3,(H,13,14)
• Peso molecular: 195.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Imidazolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Imidazolyl carboxylic acids and derivatives
• Alternative Parents: Pyrrolidine carboxylic acids Dialkylarylamines N-substituted imidazoles Aminoimidazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazolyl carboxylic acid derivative - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Dialkylarylamine - Aminoimidazole - N-substituted imidazole - Pyrrolidine - Heteroaromatic compound - Tertiary amine - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
• 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: 195.220 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 195.101 Da
• Monoisotopic Mass: 195.101 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 234.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1