Chromocarb

Base Information

• Chemical Name: Chromocarb
• CAS No.: 4940-39-0
• Molecular Formula: C10H6O4
• Molecular Weight: 190.155
• Hs Code.: 29329990
• European Community (EC) Number: 225-583-0
• NSC Number: 758218
• UNII: FY38S0790W
• DSSTox Substance ID: DTXSID6045878
• Nikkaji Number: J8.787D
• Wikidata: Q27194448
• NCI Thesaurus Code: C78116
• Metabolomics Workbench ID: 73915
• ChEMBL ID: CHEMBL83628
• Mol file: 4940-39-0.mol

Synonyms:4-oxo-4H-1-benzopyran-2-carboxylic acid;chromone-2-carboxylic acid

Chemical Property of Chromocarb

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 4.23E-05mmHg at 25°C
• Melting Point: 260 °C (dec.)(lit.)
• Refractive Index: 1.5280 (estimate)
• Boiling Point: 337 °C at 760 mmHg
• PKA: 2.28±0.20(Predicted)
• Flash Point: 138.9 °C
• PSA: 67.51000
• Density: 1.493 g/cm³
• LogP: 1.49120
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: alcohol: soluble
• Water Solubility.: sparingly soluble
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 190.02660867
• Heavy Atom Count: 14
• Complexity: 305

Purity/Quality:

97% ^*data from raw suppliers

4-Oxo-4H-1-benzopyran-2-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)O
• Uses: vascular protectant 4-oxo-4H-1-Benzopyran-2-carboxylic Acid acts as an inhibitor of monoamine oxidase A & B. Also functions as a novel type of tyrosine phosphatase 1B inhibitor in studies, due to a structure derived from formylchromone. Chromone-2-carboxylic acid is used in the cyclic form 3?-oxopyrazolidino[4?,5??2, 3]-chroman-4-one, gives the azide of chromone-2-carboxylic acid, the curtius rearrangement of which is used to synthesize a number of 2-acylaminochromones and it is an orally active antiallergic agent.

Technology Process of Chromocarb

There total 24 articles about Chromocarb 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: 83.5%

diethyl ether (60-29-7,927820-24-4) + o-hydroxyacetophenone (118-93-4,104809-67-8) + oxalic acid diethyl ester (95-92-1) → acide chromone carboxylique-2 (4940-39-0)

Guidance literature:

With hydrogenchloride; sodium ethanolate; sodium; In acetic acid-concentrated hydrochloric acid; ethanol; water;

Reference yield: 83.0%

o-hydroxyacetophenone (118-93-4,104809-67-8) + oxalic acid diethyl ester (95-92-1) → acide chromone carboxylique-2 (4940-39-0)

Guidance literature:

With hydrogenchloride; sodium ethanolate; In diethyl ether; ethanol; water; acetic acid;

Reference yield: 83.0%

hydrogenchloride (7647-01-0,15364-23-5) + o-hydroxyacetophenone (118-93-4,104809-67-8) + oxalic acid diethyl ester (95-92-1) → acide chromone carboxylique-2 (4940-39-0)

Guidance literature:

With sodium ethanolate; In diethyl ether; ethanol; water; acetic acid;

upstream raw materials:

2-ethyl-4H-chromen-4-one

2-propyl-4H-chromen-4-one

Chromone-2-carbonitrile

phenoxy-fumaric acid

Downstream raw materials:

methyl 4-oxo-4H-chromene-2-carboxylate

4-oxo-4H-chromene-2-carboxylic acid allyl ester

benzyl 4-oxo-4H-chromene-2-carboxylate

4-oxo-4H-chromene-2-carboxylic acid cyclohexyl ester