Homovanillic Acid-d3 - ≥98 atom% D,≥98% , CAS No.74495-71-9

CAS: 74495-71-9 Cat. No.: H344776 Molecular Weight: 185.19

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

AKOS030243315 | 2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic acid | DTXSID70492993 | {4-Hydroxy-3-[(~2~H_3_)methyloxy]phenyl}acetic acid | HY-N0384S | Homovanillic Acid-d3 | 2-[4-hydroxy-3-(?H?)methoxyphenyl]acetic acid | NSC 16682-d3 | 4-Hydroxy-3-(m

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Homovanillic Acid-d3 is a neuroendocrine tumor marker. A Labelled metabolite of Dihydroxyphenylacetic Acid (DOPAC) by catechol O-methyltransferase.

Specifications

Synonyms

AKOS030243315 | 2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic acid | DTXSID70492993 | {4-Hydroxy-3-[(~2~H_3_)methyloxy]phenyl}acetic acid | HY-N0384S | Homovanillic Acid-d3 | 2-[4-hydroxy-3-(?H?)methoxyphenyl]acetic acid | NSC 16682-d3 | 4-Hydroxy-3-(m

Specifications & Purity

≥98 atom% D, ≥98%

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

≥98 atom% D, ≥98%

Names and Identifiers

• Pubchem Sid: 488198050
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198050
• Canonical Smiles: COC1=C(C=CC(=C1)CC(=O)O)O
• IUPAC Name: 2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic acid
• InChIKey: QRMZSPFSDQBLIX-FIBGUPNXSA-N
• INCHI: 1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/i1D3
• Isomeric SMILES: [2H]C([2H])([2H])OC1=C(C=CC(=C1)CC(=O)O)O
• Molecular Weight: 185.19
• Reaxy-Rn: 2213447
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2213447&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 135-137° C
• Molecular Weight: 185.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 185.077 Da
• Monoisotopic Mass: 185.077 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• 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