Fluorodopa - ≥95% , CAS No.75290-51-6

CAS: 75290-51-6 Cat. No.: F1064677 PubChem CID: 107730

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1O)O)F)CC(C(=O)O)N
• IUPAC Name: (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid
• InChIKey: PAXWQORCRCBOCU-LURJTMIESA-N
• INCHI: 1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1
• Isomeric SMILES: C1=C(C(=CC(=C1O)O)F)C[C@@H](C(=O)O)N
• Alternate CAS: 75290-51-6
• PubChem CID: 107730
• MeSH Entry Terms: (18)F-dopa;18F-FDOPA;2-fluoro-5-hydroxytyrosine;3,4-dihydroxy-6-fluorophenylalanine;3-(2-fluoro-(18)F-4,5-dihydroxyphenyl)-L-alanine;6-(18F)fluoro-L-3,4-dihydroxyphenylalanine;6-(18F)fluoro-L-DOPA;6-fluoro-DOPA;6-fluorodopa;fluorodopa;fluorodopa F 18;fluo

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 Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids P-fluorophenols M-fluorophenols Catechols 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Fluorobenzenes Aryl fluorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Catechol - 4-halophenol - 3-halophenol - 3-fluorophenol - 4-fluorophenol - Aralkylamine - Fluorobenzene - Halobenzene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organooxygen compound - Organopnictogen compound - Amine - Organic oxygen compound - Primary amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - 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: organofluorine compound

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

• Molecular Weight: 215.180 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 215.059 Da
• Monoisotopic Mass: 215.059 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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: 1