CAS No.54681-67-3,Ethyl Acetamidomalonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54681-67-3
Name:	Ethyl Acetamidomalonate
Article Data:	14

Formula:	C₇H₁₁NO₅
Molecular Weight:	189.168
Synonyms:	2-(Acetylamino)propanedioic acid 1-ethyl ester;
Density:	1.273 g/cm³
PSA:	92.70000
LogP:	-0.47030

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Specification

The IUPAC name of 2-(Acetylamino)propanedioic acid 1-ethyl ester is 2-Acetamido-3-ethoxy-3-oxopropanoic acid. With the CAS registry number 54681-67-3, it is also named as Ethyl Acetamidomalonate. The product's molecular formula is C₇H₁₁NO₅ and molecular weight is 189.17.

The other characteristics of this product can be summarized as: (1)XLogP3-AA: -0.4; (2)H-Bond Donor: 2; (3)H-Bond Acceptor: 5; (4)Rotatable Bond Count: 5; (5)Tautomer Count: 2; (6)Exact Mass: 189.063722; (7)MonoIsotopic Mass: 189.063722; (8)Topological Polar Surface Area: 92.7; (9)Heavy Atom Count: 13; (10)Complexity: 225; (11)Density: 1.273 g/cm³.

Preparation of 2-(Acetylamino)propanedioic acid 1-ethyl ester: this chemical can be prepared by Acetylamino-malonic acid diethyl ester.

This reaction needs aq. KOH, ethanol and H₂O at temperature of 0 °C. The reaction time is 20 min. The yield is 66 %.

Uses of 2-(Acetylamino)propanedioic acid 1-ethyl ester: it can react with 4-[2-(2-Methyl-[1,3]dioxolan-2-yl)-ethyl]-1H-indole-3-carbaldehyde to get 2-Acetylamino-3-{4-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-1H-indol-3-yl}-acrylic acid ethyl ester.

This reaction needs Ac₂O and pyridine. The yield is 78 %.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CCOC(=O)C(C(=O)O)NC(=O)C
(2)InChI: InChI=1S/C7H11NO5/c1-3-13-7(12)5(6(10)11)8-4(2)9/h5H,3H2,1-2H3,(H,8,9)(H,10,11)
(3)InChIKey: OQUXDKMVCGSMPI-UHFFFAOYSA-N