Vanillylmandelic acid-d3 - ≥98% , CAS No.74495-70-8

CAS: 74495-70-8 Cat. No.: V646302 Formule: C₉H₇D₃O₅ Poids moléculaire: 201.19

GRADE & PURITY ≥98%

Synonyms

MS-23086 | DTXSID20493910 | Hydroxy{4-hydroxy-3-[(~2~H_3_)methyloxy]phenyl}acetic acid | 4-Hydroxy-3-methoxymandelic Acid-d3 | 4-hydroxy-3-methoxy-d3-mandelic acid | HY-113121S | 2-hydroxy-2-[4-hydroxy-3-(?H?)methoxyphenyl]acetic acid | D99585 | Vanillylm

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Vanillylmandelic acid-d 3 is the deuterium labeled Vanillylmandelic acid. Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonymes

MS-23086 | DTXSID20493910 | Hydroxy{4-hydroxy-3-[(~2~H_3_)methyloxy]phenyl}acetic acid | 4-Hydroxy-3-methoxymandelic Acid-d3 | 4-hydroxy-3-methoxy-d3-mandelic acid | HY-113121S | 2-hydroxy-2-[4-hydroxy-3-(?H?)methoxyphenyl]acetic acid | D99585 | Vanillylm

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Vanillylmandelic acid-d 3 is the deuterium labeled Vanillylmandelic acid. Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metaboli

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Sourires canoniques

COC1=C(C=CC(=C1)C(C(=O)O)O)O

IUPAC Name

2-hydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic acid

InChIKey

CGQCWMIAEPEHNQ-FIBGUPNXSA-N

INCHI

1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/i1D3

Isomères SMILES

[2H]C([2H])([2H])OC1=C(C=CC(=C1)C(C(=O)O)O)O

Poids moléculaire

201.19

Reaxy-Rn

2213227

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2213227&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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

Propriétés chimiques et physiques

• Solubilité: DMSO : 125 mg/mL (621.30 mM; Need ultrasonic)
• Poids moléculaire: 201.190 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 201.072 Da
• Monoisotopic Mass: 201.072 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1