IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product NameDiethyl cromoglycateIUPAC Nameethyl 5--4-oxochromene-2-carboxylate Molecular StructureCAS Registry Number 16150-45-1SynonymsDiethyl cromoglycate16150-45-1CromopheneDiethyl 5,5'-((2-hydroxypropane-1,3-diyl)bis(oxy))bis(4-oxo-4H-chromene-2-carboxylate)SMU3BJ0QSNethyl 5--4-oxochromene-2-carboxylateCromoglycic acid diethyl esterDiethyl 5,5'-((2-hydroxypropane-1,3-diyl)-bis(oxy))bis(4-oxo-4H-chromene-2-carboxylate)4H-1-Benzopyran-2-carboxylic acid, 5,5'-bisdiethyl 5,5'-(2-hydroxypropane-1,3-diyl)bis(oxy)bis(4-oxo-4H-chromene-2-carboxylate)5,5'-bis diethyl esterDiethyl 5,5'-bis(4-oxo-4H-chromene-2-carboxylate), Diethyl cromoglycateMolecular FormulaC27H24O11Molecular Weight524.5InChIInChI=1S/C27H24O11/c1-3-33-26(31)22-11-16(29)24-18(7-5-9-20(24)37-22)35-13-15(28)14-36-19-8-6-10-21-25(19)17(30)12-23(38-21)27(32)34-4-2/h5-12,15,28H,3-4,13-14H2,1-2H3 InChI KeyKRBBSLDXYDBFEC-UHFFFAOYSA-NIsomeric SMILESCCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)O
Physical Data
No data available
Melting Point, °C 154 - 156186180 - 182
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Chemical shifts, Spectrum1Hchloroform-d1Chemical shifts, Spectrum13Cchloroform-d1Chemical shifts1Hchloroform-d1300Chemical shifts1HCDCl3
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)BandsKBr 1650 cm**(-1)
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Diethyl cromoglycate CAS 16150-45-1
ConditionsYieldWith hydrogenchloride at 95 - 100℃; for 28h; Inert atmosphere;80%With hydrogenchloride In lithium hydroxide monohydrate at 100℃; for 24h; Sealed tube;Experimental Procedure3 5,5’- H312 (100%): Harmful in contact with skin H332 (100%): Harmful if inhaled Precautionary Statement CodesP261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
No data available
DruglikenessLipinski rules componentMolecular Weight524.481logP3.05HBA7HBD1Matching Lipinski Rules3Veber rules componentPolar Surface Area (PSA)143.89Rotatable Bond (RotB)12Matching Veber Rules0
Use PatternDiethyl cromoglycate CAS#: 16150-45-1 used be a intermediate of API Sodium Cromoglycate. It is also named 1,3-BIS(2-ETHOXYCARBONYLCHROMON-5-YLOXY)-2-HYDROXYPROPAN:DIETHYLCROMOGLYCATE; 5--4-keto-chromene-2-carboxylicacidethylester;ethyl5--4-oxo-chromene-2-carboxylate;ethyl5--4-oxochromene-2-carboxylate;Diethyl5,5'-((2-hydroxypropane-1,3-diyl)-bis(oxy))bis(4-oxo-4H-chromene-2-carboxylate). And it is often used as a food coloring additive to give food a vibrant color and enhance its visual appeal. It is commonly used in the production of candies, pastries, confectionery, beverages, and other food products.
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