7-Hydroxycoumarin-3-carboxylic acid

Base Information

• Chemical Name: 7-Hydroxycoumarin-3-carboxylic acid
• CAS No.: 779-27-1
• Molecular Formula: C10H6O5
• Molecular Weight: 206.155
• Hs Code.: 29329990
• European Community (EC) Number: 634-754-2
• NSC Number: 115545
• DSSTox Substance ID: DTXSID20228527
• Nikkaji Number: J979.203A
• Wikidata: Q72483539
• Metabolomics Workbench ID: 74302
• ChEMBL ID: CHEMBL104261
• Mol file: 779-27-1.mol

Synonyms:7-hydroxycoumarin-3-carboxylic acid;7-OHCCA

Chemical Property of 7-Hydroxycoumarin-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 8.06E-10mmHg at 25°C
• Melting Point: 261 °C(lit.)
• Refractive Index: 1.684
• Boiling Point: 474.8 °C at 760 mmHg
• PKA: 7.04 ± 0.02, temperature: 23 °C
• Flash Point: 198.5 °C
• PSA: 87.74000
• Density: 1.639 g/cm³
• LogP: 1.19680
• Storage Temp.: Keep in dark place,Sealed in dry,Store in freezer, under -20°C
• Solubility.: DMF: soluble
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 206.02152329
• Heavy Atom Count: 15
• Complexity: 333

Purity/Quality:

97% ^*data from raw suppliers

7-Hydroxycoumarin-3-carboxylic Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1O)OC(=O)C(=C2)C(=O)O

Technology Process of 7-Hydroxycoumarin-3-carboxylic acid

There total 19 articles about 7-Hydroxycoumarin-3-carboxylic 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: 100.0%

7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid ethyl ester (6093-71-6) → 7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid (779-27-1)

Guidance literature:

With water; sodium hydroxide; In acetonitrile; at 20 ℃; for 3.5h;

DOI:10.3390/biom10030369

Reference yield: 99.0%

cycl-isopropylidene malonate (2033-24-1) + 2,4-Dihydroxybenzaldehyde (95-01-2) → 7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid (779-27-1)

Guidance literature:

With tomato juice; In water; at 20 ℃; for 0.0833333h; Reagent/catalyst; Sonication; Green chemistry;

DOI:10.1016/j.tetlet.2016.09.023

Reference yield: 95.0%

malonic acid (141-82-2) + 2,4-Dihydroxybenzaldehyde (95-01-2) → 7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid (779-27-1)

Guidance literature:

With triton-B adsorbed on flyash; In neat (no solvent); for 0.0111111h; Microwave irradiation; Green chemistry;

DOI:10.13005/ojc/280422

upstream raw materials:

malonic acid

2,4-Dihydroxybenzaldehyde

7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid ethyl ester

cycl-isopropylidene malonate

Downstream raw materials:

7-acetyloxychromone-3-carboxylic acid

7-hydroxy-2H-chromen-2-one

Acetic acid (2S,3R,4S,5S,6R)-4,5-diacetoxy-6-acetoxymethyl-2-(4-{2-[4-(7-acetoxy-2-oxo-2H-chromene-3-carbonyl)-piperazin-1-yl]-1-fluoro-2-oxo-ethyl}-phenoxy)-tetrahydro-pyran-3-yl ester

acetic acid 4,5-diacetoxy-2-acetoxymethyl-6-(4-{2-[4-(7-acetoxy-2-oxo-2H-chromene-3-carbonyl)piperazin-1-yl]-1-hydroxy-2-oxoethyl}phenoxy)tetrahydropyran-3-yl ester