Ethyl L-histidinate dihydrochloride - ≥95% , CAS No.93923-84-3

CAS: 93923-84-3 Cat. No.: E1344735 Peso molecular: 256.13 Número EC: 300-174-0 PubChem CID: 25021753

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(CC1=CN=CN1)N.Cl.Cl
• IUPAC Name: ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
• InChIKey: XAWDMXNJDWMHCN-KLXURFKVSA-N
• INCHI: 1S/C8H13N3O2.2ClH/c1-2-13-8(12)7(9)3-6-4-10-5-11-6;;/h4-5,7H,2-3,9H2,1H3,(H,10,11);2*1H/t7-;;/m0../s1
• Isómeros SMILES: CCOC(=O)[C@H](CC1=CN=CN1)N.Cl.Cl
• PubChem CID: 25021753
• Peso molecular: 256.13

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 acid esters Imidazolyl carboxylic acids and derivatives Fatty acid esters Aralkylamines Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Alpha-amino acid ester - Imidazolyl carboxylic acid derivative - Fatty acid ester - Aralkylamine - Fatty acyl - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organonitrogen compound - Amine - Primary aliphatic amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Primary amine - 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: 256.130 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 255.054 Da
• Monoisotopic Mass: 255.054 Da
• Topological Polar Surface Area: 81.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 175.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 3

XLogP3