Thyroxine-4-hydroxy-3,5-diiodophenyl Ether - ≥95% , CAS No.911661-90-0

CAS: 911661-90-0 Cat. No.: T350596 Molecular Weight: 1120.76 PubChem CID: 71433959

GRADE & PURITY ≥95%

Synonyms

UNII-1D91H0NG3B | LEVOTHYROXINE SODIUM IMPURITY, O-(4-HYDROXY-3,5-DIIODOPHENYL)THYROXINE, OR T6- [USP IMPURITY] | 1D91H0NG3B | LEVOTHYROXINE SODIUM IMPURITY F [EP IMPURITY] | O-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-3,5-diiodo-L-tyrosine | (2S

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Thyroxine-4-hydroxy-3,5-diiodophenyl Ether is an analog of Thyroxine.

Specifications

Synonyms

UNII-1D91H0NG3B | LEVOTHYROXINE SODIUM IMPURITY, O-(4-HYDROXY-3, 5-DIIODOPHENYL)THYROXINE, OR T6- [USP IMPURITY] | 1D91H0NG3B | LEVOTHYROXINE SODIUM IMPURITY F [EP IMPURITY] | O-[4-(4-Hydroxy-3, 5-diiodophenoxy)-3, 5-diiodophenyl]-3, 5-diiodo-L-tyrosine | (2S

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504772114
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772114
• Canonical Smiles: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3=CC(=C(C(=C3)I)O)I)I)I)CC(C(=O)O)N
• IUPAC Name: (2S)-2-amino-3-[4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenoxy]-3,5-diiodophenyl]propanoic acid
• InChIKey: DBVHFBLWQRLBJN-KRWDZBQOSA-N
• INCHI: 1S/C21H13I6NO5/c22-11-4-9(5-12(23)18(11)29)32-20-15(26)6-10(7-16(20)27)33-19-13(24)1-8(2-14(19)25)3-17(28)21(30)31/h1-2,4-7,17,29H,3,28H2,(H,30,31)/t17-/m0/s1
• Isomeric SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3=CC(=C(C(=C3)I)O)I)I)I)C[C@@H](C(=O)O)N
• PubChem CID: 71433959
• Molecular Weight: 1120.76

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 L-alpha-amino acids Phenoxy compounds Phenol ethers O-iodophenols Aralkylamines Iodobenzenes Aryl iodides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organoiodides Carbonyl compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Diphenylether - Diaryl ether - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Phenoxy compound - Phenol ether - 2-halophenol - 2-iodophenol - Aralkylamine - Phenol - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Benzenoid - Monocyclic benzene moiety - Amino acid - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoiodide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Primary amine - Amine - Hydrocarbon derivative - Primary aliphatic amine - Organic oxygen compound - Organohalogen compound - 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: 1120.800 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 1120.51 Da
• Monoisotopic Mass: 1120.51 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 629.000
• 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