L-Dopa-(phenyl-d₃) - ≥98 atom% D,≥95% , CAS No.53587-29-4

CAS: 53587-29-4 Cat. No.: L464642 Formula: C₉H₈D₃NO₄ Molecular Weight: 200.21 EC Number: 624-712-1

GRADE & PURITY ≥98 atom% D,≥95%

Synonyms

DTXSID20425998 | L-Dopa-(phenyl-d3) | HY-132392S | 3-(3,4-Dihydroxyphenyl-2,5,6-d3)-L-alanine | L-DOPA-d3 | SCHEMBL2160961 | MS-23082 | AKOS030242392 | D97885 | L-Dopa-(phenyl-d3), >=98 atom % D, >=98% (CP) | A935317 | Levodop-d3 | (S)-2-Amino-3-(3,4-dihy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Description

L-Dopa-(phenyl-d3) or (3-(3,4-dihydroxyphenyl-2,5,6-d3)-L-alanine) can be used as an internal standard for the quantification of methyldopa in human plasma by LC-MS-MS based method.

Specifications

Synonyms

DTXSID20425998 | L-Dopa-(phenyl-d3) | HY-132392S | 3-(3,4-Dihydroxyphenyl-2,5,6-d3)-L-alanine | L-DOPA-d3 | SCHEMBL2160961 | MS-23082 | AKOS030242392 | D97885 | L-Dopa-(phenyl-d3), >=98 atom % D, >=98% (CP) | A935317 | Levodop-d3 | (S)-2-Amino-3-(3,4-dihy

Specifications & Purity

≥98 atom% D,≥95%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98 atom% D,≥95%

Names and Identifiers

Pubchem Sid

528765165

Canonical Smiles

C1=CC(=C(C=C1CC(C(=O)O)N)O)O

IUPAC Name

(2S)-2-amino-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid

InChIKey

WTDRDQBEARUVNC-UOCCHMHCSA-N

INCHI

1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/i1D,2D,4D

Isomeric SMILES

[2H]C1=C(C(=C(C(=C1C[C@@H](C(=O)O)N)[2H])O)O)[2H]

Alternate CAS

59-92-7(unlabbled)

Molecular Weight

200.21

Reaxy-Rn

1462084

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1462084&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 Phenylpropanoic acids L-alpha-amino acids Amphetamines and derivatives Catechols Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl 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 - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Primary 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: 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

• Sensitivity: light and moisture and air sensitive
• Specific Rotation[α]: [α]27/D −11.5°, c = 5 in 1 M HCl
• Molecular Weight: 200.210 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 200.088 Da
• Monoisotopic Mass: 200.088 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• Isotope Atom Count: 3
• 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