Propanedioic acid, 2-amino-, 1,3-diethyl ester

HCID 81272

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Basic information

CAS: 6829-40-9
Standard SMILES: CCOC(=O)C(N)C(=O)OCC
InChIKey: WLTCKEHCTUYJGI-UHFFFAOYSA-N
Molecular formula: C7H13NO4
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.0844579

Overview

Diethyl aminomalonate is an alpha-amino acid ester.

Names & identifiers

Preferred name: Propanedioic acid, 2-amino-, 1,3-diethyl ester
IUPAC: diethyl 2-aminopropanedioate
English name: 2-Aminodiethylmalonate
Molecular formula: C7H13NO4
Molecular weight: 175.18

Names & synonyms

Diethyl aminomalonate6829-40-92-Aminomalonic acid diethyl esterRefChem:930044229-905-0Propanedioic acid, 2-amino-, 1,3-diethyl esterDiethyl 2-aminomalonatePropanedioic acid, amino-, diethyl esterdiethyl 2-aminopropanedioate1,3-DIETHYL 2-AMINOPROPANEDIOATEDiethyl2-aminomalonateNSC 121992

Show more names

EthylaminomalonateDIETHYL AMINOMALINATE2-AminodiethylmalonateAminomalonic acid diethyl2-Aminomalonic acid diethyl2-amino-2-butylpropanedioateAMINOMALONIC ACID DIETHYL ESTER

EINECS 229-905-0Diethyl aminopropanedioateDiethyl 2-aminomalonate #SCHEMBL338079SCHEMBL8939177DTXSID30987815CHEBI:165846diethyl 2-aminopropane-1,3-dioate

Database identifiers

CAS: 6829-40-9
PubChem CID: 81272
DTXSID: DTXSID30987815
ChEBI: CHEBI:165846
EC Number: 229-905-0
Nikkaji: J26.338I

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 78.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 170 °C · 170 °C
Boiling point: 306.47 °C · 306.47°C (rough estimate)
Density: 1.1 · 1.1000
refractive index: 1.4353 · 1.4353 (estimate)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 15.34 · 15.34±0.59(Predicted)
CAS DataBase Reference: 6829 · 6829-40-9(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331
Precautionary statements: 261 · P261-P280-P301+P310-P311