4-Hydroxy-3-(methoxy-d3)-mandelic Acid

Base Information

• Chemical Name: 4-Hydroxy-3-(methoxy-d3)-mandelic Acid
• CAS No.: 74495-70-8
• Molecular Formula: C₉H₁₀O₅
• Molecular Weight: 201.152
• DSSTox Substance ID: DTXSID20493910
• Mol file: 74495-70-8.mol

Synonyms:74495-70-8;4-Hydroxy-3-(methoxy-d3)-mandelic Acid;4-Hydroxy-3-methoxymandelic Acid-d3;Vanillylmandelic acid-d3;2-hydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic acid;DTXSID20493910;4-hydroxy-3-methoxy-d3-mandelic acid;AKOS030242929;HY-113121S;MS-23086;CS-0203646;D99585;2-hydroxy-2-[4-hydroxy-3-(?H?)methoxyphenyl]acetic acid;Hydroxy{4-hydroxy-3-[(~2~H_3_)methyloxy]phenyl}acetic acid

Chemical Property of 4-Hydroxy-3-(methoxy-d3)-mandelic Acid

Chemical Property:

• Appearance/Colour: Off-White Solid
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 127-1290 °C
• Refractive Index: 1.606
• Boiling Point: 421.328 °C at 760 mmHg
• Flash Point: 173.698 °C
• PSA: 86.99000
• Density: 1.463 g/cm³
• LogP: 0.51880
• Storage Temp.: Refrigerator
• Solubility.: Ethyl Acetate (Slightly, Heated), Methanol (Slightly)
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 201.07165365
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

99% ^*data from raw suppliers

4-Hydroxy-3-methoxymandelic Acid-d3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
• Isomeric SMILES: [2H]C([2H])([2H])OC1=C(C=CC(=C1)C(C(=O)O)O)O
• Uses: A labelled metabolite of catecholamines.

Technology Process of 4-Hydroxy-3-(methoxy-d3)-mandelic Acid

There total 2 articles about 4-Hydroxy-3-(methoxy-d3)-mandelic Acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) → C9H7(2)H3O5 (74495-70-8)

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃

With potassium carbonate;

DOI:10.1021/ac020101a

Reference yield:

o-methoxyphenol-d3 (74495-69-5) + Glyoxilic acid (298-12-4) → C9H7(2)H3O5 (74495-70-8)

Guidance literature:

DOI:10.1021/ac020101a

Reference yield:

C9H7(2)H3O5 (74495-70-8) → 4-hydroxy-3-trideuteriomethoxyphenylethylene glycol 4-sulfate potassium salt

Guidance literature:

Multi-step reaction with 2 steps

1.1: BH₃

2.1: KO-t-Bu / tetrahydrofuran

2.2: 98 mg / SO₃*Py / tetrahydrofuran

With borane; potassium tert-butylate; In tetrahydrofuran;

DOI:10.1021/ac020101a

upstream raw materials:

o-methoxyphenol-d3

Glyoxilic acid

benzene-1,2-diol

Downstream raw materials:

C₉H₉⁽²⁾H₃O₄

Refernces