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Diethyl 2-[4-(chlorobenzoyl)amino]Malonate - ≥99%, high purity , CAS No.81918-01-6
Basic Description
Specifications & Purity
≥99%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Benzamides
Direct Parent
Hippuric acids and derivatives
Alternative Parents
N-acyl-alpha amino acids and derivatives Alpha amino acid esters 4-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Carboxylic acid esters Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
diethyl 2-[(4-chlorobenzoyl)amino]propanedioate
INCHI
InChI=1S/C14H16ClNO5/c1-3-20-13(18)11(14(19)21-4-2)16-12(17)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,16,17)
InChIKey
KTKBMOLVXVIHQA-UHFFFAOYSA-N
Smiles
CCOC(=O)C(C(=O)OCC)NC(=O)C1=CC=C(C=C1)Cl
Isomeric SMILES
CCOC(=O)C(C(=O)OCC)NC(=O)C1=CC=C(C=C1)Cl
PubChem CID
13540809
Molecular Weight
313.73
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
313.730 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
8
Exact Mass
313.072 Da
Monoisotopic Mass
313.072 Da
Topological Polar Surface Area
81.700 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
362.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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