Detrothyronine - ≥95% , CAS No.5714-08-9

CAS: 5714-08-9 Cat. No.: D1363871 Formula: C₁₅H₁₂I₃NO₄ Molecular Weight: 650.97 EC Number: 227-203-9

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

ACTIVATOR

Purity

≥95%

Names and Identifiers

Canonical Smiles

C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@H](C(=O)O)N)I)I)O

IUPAC Name

(2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

InChIKey

AUYYCJSJGJYCDS-GFCCVEGCSA-N

INCHI

1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m1/s1

Molecular Weight

650.97

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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: Diphenylethers Phenylpropanoic acids Diarylethers Amphetamines and derivatives D-alpha-amino acids Phenoxy compounds Phenol ethers O-iodophenols 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Iodobenzenes Aryl iodides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organoiodides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Diphenylether - Diaryl ether - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - D-alpha-amino acid - Phenoxy compound - 2-iodophenol - 2-halophenol - Phenol ether - Iodobenzene - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Phenol - Aralkylamine - Aryl iodide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Ether - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Primary aliphatic amine - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Chemical and Physical Properties

• Molecular Weight: 650.970 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 650.79 Da
• Monoisotopic Mass: 650.79 Da
• Topological Polar Surface Area: 92.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 402.000
• 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