3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid

Base Information

• Chemical Name: 3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid
• CAS No.: 3247-75-4
• Molecular Formula: C9H10O4
• Molecular Weight: 182.176
• Hs Code.: 2918290000
• UNII: 9IV9236GRD
• DSSTox Substance ID: DTXSID00863132
• Nikkaji Number: J588.072F
• Wikidata: Q27159109
• Metabolomics Workbench ID: 38184
• Mol file: 3247-75-4.mol

Synonyms:3-(3-hydroxyphenyl)-3-hydroxypropanoic acid;3-(3-hydroxyphenyl)-3-hydroxypropionic acid;beta-(meta-hydroxyphenyl)hydracrylic acid;HPHPA cpd;mHPHA

Chemical Property of 3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid

Chemical Property:

• Vapor Pressure: 7.29E-08mmHg at 25°C
• Melting Point: 159℃ (decomposition)
• Refractive Index: 1.615
• Boiling Point: 421.665 °C at 760 mmHg
• Flash Point: 222.962 °C
• PSA: 77.76000
• Density: 1.401 g/cm³
• LogP: 0.90030
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly, Sonicated), Water
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.05790880
• Heavy Atom Count: 13
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

β-(m-Hydroxyphenyl)hydracrylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)O)C(CC(=O)O)O
• Uses: β-(m-Hydroxyphenyl)hydracrylic Acid is a urinary metabolite of phenylalanine from the Clostridium gram-positive bacteria cell line. Urinary metabolite of Rutin (R701800), a capillary protectant in plants.

Technology Process of 3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid

There total 3 articles about 3-(3-Hydroxyphenyl)-3-hydroxypropanoic 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: 97.1%

β-m-benzyloxyphenylhydracrylic acid (87877-89-2) → 3-(3-hydroxyphenyl)-3-hydroxypropionic acid (3247-75-4)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 3h;

DOI:10.1002/jps.2600721011

Reference yield:

→ 3-(3-hydroxyphenyl)-3-hydroxypropionic acid (3247-75-4)

Guidance literature:

With ethanol; palladium; Hydrogenation;

DOI:10.1007/BF02519304

Reference yield:

3-(3-hydroxyphenyl)-3-hydroxypropionic acid (3247-75-4) → (R)-3-hydroxy-3-(3-hydroxy-phenyl)-propionic acid (3247-75-4,17430-96-5)

Guidance literature:

With Quinine;

DOI:10.1007/BF02519304

upstream raw materials:

β-m-benzyloxyphenylhydracrylic acid

Downstream raw materials:

(R)-3-hydroxy-3-(3-hydroxy-phenyl)-propionic acid

(S)-3-hydroxy-3-(3-hydroxy-phenyl)-propionic acid

Refernces

• 1、 Baba,Furuta,Fukioka,Goromaru. "Studies on drug metabolism by use of isotopes. XXVII: Urinary metabolites of rutin in rats and the role of intestinal microflora in the metabolism of rutin". . p. 1155 - 1158. Retrieved 1983.