Histidine hydrochloride - ≥97% , CAS No.6459-59-2

CAS: 6459-59-2 Cat. No.: H727877 Número EC: 211-438-9,213-754-2,229-266-8

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(NC=N1)CC(C(=O)O)N.Cl
• IUPAC Name: 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrochloride
• InChIKey: QZNNVYOVQUKYSC-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H
• Isómeros SMILES: C1=C(NC=N1)CC(C(=O)O)N.Cl
• CAS alternativo: 6459-59-2,6027-02-7,1007-42-7,645-35-2,6341-24-8
• Número NSC: 27422
• Reaxy-Rn: 5153598
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5153598&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Histidine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Histidine and derivatives
• Alternative Parents: Alpha amino acids Aralkylamines Quaternary ammonium salts Imidazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic zwitterions Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Alpha-amino acid - Aralkylamine - Azole - Imidazole - Quaternary ammonium salt - Heteroaromatic compound - Amino acid - Azacycle - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organic zwitterion - Primary amine - Organooxygen compound - Organonitrogen compound - Organic salt - Primary aliphatic amine - Amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 191.610 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 191.046 Da
• Monoisotopic Mass: 191.046 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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: 2

XLogP3