ethyl 2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)formamido]-3-phenylpropanoate

Base Information

• Chemical Name: ethyl 2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)formamido]-3-phenylpropanoate
• CAS No.: 4865-85-4
• Molecular Formula: C22H22ClNO6
• Molecular Weight: 431.87
• DSSTox Substance ID: DTXSID40347047
• Nikkaji Number: J3.152.374E
• Wikidata: Q82120572
• Metabolomics Workbench ID: 43814
• Mol file: 4865-85-4.mol

Synonyms:Ochratoxin C-d5;AC1LDF9C;1356840-94-2;SCHEMBL455356;DTXSID40347047;FT-0673175;18496-58-7;2-[(3,4-Dihydro-1-oxo-3-methyl-5-chloro-8-hydroxy-1H-2-benzopyran-7-yl)carbonylamino]-3-phenylpropanoic acid ethyl ester;ethyl 2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)formamido]-3-phenylpropanoate

Chemical Property of ethyl 2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)formamido]-3-phenylpropanoate

Chemical Property:

• Vapor Pressure: 1.33E-15mmHg at 25°C
• Boiling Point: 612.6°C at 760 mmHg
• PKA: 7.62±0.40(Predicted)
• Flash Point: 324.3°C
• PSA: 105.42000
• Density: 1.328g/cm³
• LogP: 3.62600
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 431.1135651
• Heavy Atom Count: 30
• Complexity: 637

Purity/Quality:

99% ^*data from raw suppliers

Ochratoxin C ≥95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC(=C3CC(OC(=O)C3=C2O)C)Cl
• Uses: Ochratoxin C is a minor component of the ochratoxin complex produced by several Aspergillus and Penicillium sp. associated with food spoilage. Ochratoxin C is the ethyl ester of ochratoxin A and, despite its relatively low abundance, it is the most non-polar and the only neutral component of the complex. As such, ochratoxin C represents a different hazard to the acidic major components ochratoxins A and B. Ochratoxins are widely distributed in the environment and are known to be nephrotoxic and teratogenic, however ochratoxin C has not been extensively studied. Experimentally as teratogen and carcinogen.