7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid

Base Information

• Chemical Name: 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid
• CAS No.: 50995-74-9
• Molecular Formula: C14H15NO4
• Molecular Weight: 261.277
• Hs Code.: 29322090
• European Community (EC) Number: 805-796-0
• DSSTox Substance ID: DTXSID80198994
• Nikkaji Number: J1.055.268K
• Wikidata: Q83071881
• Pharos Ligand ID: 39CTFY5B24GM
• ChEMBL ID: CHEMBL1303766
• Mol file: 50995-74-9.mol

Synonyms:7-DEACCA;7-diethylaminocoumarin-3-carboxylic acid

Chemical Property of 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 7.04E-08mmHg at 25°C
• Melting Point: 222-224 °C (dec.)(lit.)
• Refractive Index: 1.562
• Boiling Point: 464.7 °C at 760 mmHg
• PKA: -98.36 ± 0.20, most acidic, temperature: 25 °C; 6.06 ± 0.20, most basic(at 25℃)
• Flash Point: 234.9 °C
• PSA: 70.75000
• Density: 1.317 g/cm³
• LogP: 2.33740
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: DMF: soluble
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 261.10010796
• Heavy Atom Count: 19
• Complexity: 400

Purity/Quality:

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

7-(Diethylamino)coumarin-3-carboxylic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 22-24/25

MSDS Files:

Useful:

• Canonical SMILES: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)O
• Uses: 7-(Diethylamino)-coumarin-3-carboxylic acid is a reagent for the derivatisation of amines and proteins. It has also been used for labelling synthetic peptides for high-throughput detection. 7-(Diethylamino)coumarin-3-carboxylic acid is an amine-reactive fluorescent label used for protein conjugation.

Technology Process of 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid

There total 30 articles about 7-(diethylamino)-2-oxo-2H-chromene-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: 99.0%

cycl-isopropylidene malonate (2033-24-1) + 4-(Diethylamino)salicylaldehyde (17754-90-4) → 7-(diethylamino)coumarin-3-carboxylic acid (50995-74-9)

Guidance literature:

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

DOI:10.1016/j.tetlet.2016.09.023

Reference yield: 97.2%

ethyl 7-diethylaminocoumarin-3-carboxylate (28705-46-6) → 7-(diethylamino)coumarin-3-carboxylic acid (50995-74-9)

Guidance literature:

With sodium hydroxide; In methanol;

DOI:10.1016/j.bmcl.2008.01.083

Reference yield: 97.0%

methyl 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylate (115948-29-3) → 7-(diethylamino)coumarin-3-carboxylic acid (50995-74-9)

Guidance literature:

methyl 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylate; With sodium hydroxide; water;

With hydrogenchloride; In water;

DOI:10.1021/jo802173b

upstream raw materials:

7-(diethylamino)-2-oxo-2H-chromene-3-carbonitrile

7-(diethylamino)-2-oxo-2H-chromene-3-carboxamide

ethyl 7-diethylaminocoumarin-3-carboxylate

cycl-isopropylidene malonate

Downstream raw materials:

7-diethylamino-2H-benzopyran-2-one

1-(7-diethylaminocoumarin-3-carbonyl)imidazole