Levothyroxine sodium hydrate - analytical standard , CAS No.25416-65-3

CAS: 25416-65-3 Cat. No.: L135598 Molecular Weight: 798.86 (anhydrous basis) EC Number: 685-634-1 PubChem CID: 23667619

GRADE & PURITY Analytical standard

Synonyms

3,3',5,5'-Tetraiodo-L-thyronine monosodium salt | E78443 | Q27107209 | Sodium (S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoate xhydrate | sodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 3', 5, 5'-Tetraiodo-L-thyronine monosodium salt | E78443 | Q27107209 | Sodium (S)-2-amino-3-(4-(4-hydroxy-3, 5-diiodophenoxy)-3, 5-diiodophenyl)propanoate xhydrate | sodium;(2S)-2-amino-3-[4-(4-hydroxy-3, 5-diiodophenoxy)-3, 5-diiodophenyl]propanoate;hydrate

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.O.[Na+]
• IUPAC Name: sodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrate
• InChIKey: ANMYAHDLKVNJJO-LTCKWSDVSA-M
• INCHI: 1S/C15H11I4NO4.Na.H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;1H2/q;+1;/p-1/t12-;;/m0../s1
• Isomeric SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)[O-])N.O.[Na+]
• Alternate CAS: 55-03-8；50809-32-0
• PubChem CID: 23667619
• Molecular Weight: 798.86 (anhydrous basis)

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 Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Monoalkylamines Organic oxides Carbonyl compounds Organic sodium salts Organic zwitterions Organoiodides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Diphenylether - 3-phenylpropanoic-acid - Diaryl ether - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Phenoxy compound - Phenol ether - 2-iodophenol - 2-halophenol - Phenol - Iodobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl iodide - Benzenoid - Monocyclic benzene moiety - Carboxylic acid salt - Amino acid - Organic metal halide - Carboxylic acid - Organic alkali metal salt - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organopnictogen compound - Primary aliphatic amine - Organic zwitterion - Organic salt - Organic sodium salt - Organic oxygen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Primary amine - Organohalogen compound - Organoiodide - Organonitrogen 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: 816.870 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 816.679 Da
• Monoisotopic Mass: 816.679 Da
• Topological Polar Surface Area: 96.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 426.000
• 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

References

1. Lingyu Sun, Yu Wang, Feika Bian, Dongyu Xu, Yuanjin Zhao.  (2023)  Bioinspired optical and electrical dual-responsive heart-on-a-chip for hormone testing.  Science Bulletin,      [PMID:37062651] [10.1016/j.scib.2023.04.010]

2. Wanjiao Chen, Weimin Wang, Chuan-Fan Ding, Fangling Wu, Yifeng Mai.  (2023)  Precise analysis of thyroxine enantiomers in pharmaceutical formulation by mobility difference based on cyclodextrin.  Arabian Journal of Chemistry,      [PMID:] [10.1016/j.arabjc.2023.104718]