Dityrosine Dihydrochloride - ≥95% , CAS No.980-21-2(free base)

CAS: 980-21-2(free base) Cat. No.: D350290 Molecular Weight: 433.28

GRADE & PURITY ≥95%

Synonyms

o,o-Dityrosine HCl | 2-amino-3-[3-[5-(2-amino-3-hydroxy-3-oxopropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]propanoic acid HCl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

o, o-Dityrosine HCl | 2-amino-3-[3-[5-(2-amino-3-hydroxy-3-oxopropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]propanoic acid HCl

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C=CC(=C2)CC(C(=O)O)N)O)O
• IUPAC Name: 2-amino-3-[3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-4-hydroxyphenyl]propanoic acid
• InChIKey: OQALFHMKVSJFRR-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)
• Isomeric SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C=CC(=C2)CC(C(=O)O)N)O)O
• Molecular Weight: 433.28
• Reaxy-Rn: 2228674
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2228674&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Biphenyls and derivatives Phenylpropanoic acids Amphetamines and derivatives Alpha amino acids Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Biphenyl - 3-phenylpropanoic-acid - Amphetamine or derivatives - Alpha-amino acid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Amino acid - Carboxylic acid - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: non-proteinogenic alpha-amino acid - biphenyls - tyrosine derivative

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

• Melt Point(°C): >205° C (dec.)
• Molecular Weight: 360.400 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 360.132 Da
• Monoisotopic Mass: 360.132 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 458.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1