3-(1H-Imidazol-1-yl)propanoic acid hydrochloride - ≥97% , CAS No.96144-21-7

CAS: 96144-21-7 Cat. No.: H665939 Peso molecular: 176.6 PubChem CID: 44826592

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CN(C=N1)CCC(=O)O.Cl
• IUPAC Name: 3-imidazol-1-ylpropanoic acid;hydrochloride
• InChIKey: LJTSCPQVRYTDRH-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O2.ClH/c9-6(10)1-3-8-4-2-7-5-8;/h2,4-5H,1,3H2,(H,9,10);1H
• Isómeros SMILES: C1=CN(C=N1)CCC(=O)O.Cl
• PubChem CID: 44826592
• Peso molecular: 176.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic chloride salt - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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: 176.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 176.035 Da
• Monoisotopic Mass: 176.035 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 127.000
• 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

XLogP3