Vanilpyruvic acid

Base Information

• Chemical Name: Vanilpyruvic acid
• CAS No.: 1081-71-6
• Molecular Formula: C10H10 O5
• Molecular Weight: 210.186
• Hs Code.: 2918990090
• European Community (EC) Number: 634-613-5
• NSC Number: 302091
• UNII: VS94VB17BP
• DSSTox Substance ID: DTXSID10148407
• Nikkaji Number: J208.589E
• Wikidata: Q27160253
• Metabolomics Workbench ID: 41491
• Mol file: 1081-71-6.mol

Synonyms:3-methoxy-4-hydroxyphenylpyruvic acid;4-hydroxy-3-methoxyphenylpyruvic acid;HMPPA;vanilpyruvic acid;vanilpyruvic acid, (14)C-labeled

Chemical Property of Vanilpyruvic acid

Chemical Property:

• Vapor Pressure: 3.49E-07mmHg at 25°C
• Melting Point: 161 °C
• Boiling Point: 402°Cat760mmHg
• PKA: 2.41±0.54(Predicted)
• Flash Point: 162.1°C
• PSA: 83.83000
• Density: 1.374g/cm³
• LogP: 0.59700
• Storage Temp.: -20°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 210.05282342
• Heavy Atom Count: 15
• Complexity: 250

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Hydroxy-3-methoxyphenylpyruvic Acid >95.0%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)CC(=O)C(=O)O)O

Technology Process of Vanilpyruvic acid

There total 11 articles about Vanilpyruvic 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: 64.2%

→ 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid (1081-71-6)

Guidance literature:

Reference yield:

8-O-4'-dehydrodiferulic acid (215872-63-2,180387-79-5) → 3-(4-hydroxy-3-methoxyphenyl)acrylic acid (1135-24-6,537-98-4) + 3-(3-hydroxyphenyl)-propanoic acid (621-54-5) + 3-(4-hydroxy-3-methoxyphenyl)propionic acid (1135-23-5) + caffeic acid (331-39-5,501-16-6) + 3,4-dihydroxyphenylacetate (102-32-9) + Homovanillic acid (306-08-1) + dihydrocaffeic acid (1078-61-1) + 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid (1081-71-6)

Guidance literature:

With D-glucose; In dimethyl sulfoxide; at 37 ℃; for 25h; aq. buffer; anaerobic atmosphere; Enzymatic reaction;

DOI:10.1021/jf900159h

Reference yield:

8-O-4'-dehydrodiferulic acid (215872-63-2,180387-79-5) → 3-(4-hydroxy-3-methoxyphenyl)acrylic acid (1135-24-6,537-98-4) + 3-(3-hydroxyphenyl)-propanoic acid (621-54-5) + 3-(4-hydroxy-3-methoxyphenyl)propionic acid (1135-23-5) + caffeic acid (331-39-5,501-16-6) + 3,4-dihydroxyphenylacetate (102-32-9) + Homovanillic acid (306-08-1) + dihydrocaffeic acid (1078-61-1) + danshensu (23028-17-3) + 3-(4-hydroxy-3-methoxyphenyl)lactic acid (2475-56-1) + 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid (1081-71-6)

Guidance literature:

With D-glucose; In dimethyl sulfoxide; at 37 ℃; aq. buffer; anaerobic atmosphere; Enzymatic reaction;

DOI:10.1021/jf900159h

upstream raw materials:

2-thioxo-5-vanillyliden-oxazolidin-4-one

4-(4-acetoxy-3-methoxy-benzylidene)-2-methyl-4H-oxazol-5-one

3-O-methyldopa

vanillin

Downstream raw materials:

2-methoxy-4-(2,3,4,9-tetrahydro-1H-β-carbolin-1-ylmethyl)-phenol

6,7-dihydroxy-1-(4-hydroxy-3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

4-carbethoxy-3-methoxyphenylethanoic acid

3-(4-hydroxy-3-methoxy-phenyl)-2-(4-oxo-2-thioxo-thiazolidin-5-ylidene)-propionic acid