Diethyl (aminomethylidene)propanedioate

HCID 226751CAS 6296-99-7

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Grundinformationen

Standard-SMILES: CCOC(=O)C(=CN)C(=O)OCC
InChIKey: WDTWMEZMHUEZKH-UHFFFAOYSA-N
Summenformel: C8H13NO4
Durchschnittliche Molmasse: 187,19 g/mol
Monoisotopische Masse: 187,0844579

Namen und Bezeichner

Bevorzugter Name: Diethyl (aminomethylidene)propanedioate
IUPAC: diethyl 2-(aminomethylidene)propanedioate
Englischer Name: Diethyl aminomethylenemalonate
Summenformel: C8H13NO4
Molmasse: 187.19

Namen und Synonyme

6296-99-7DTXSID80280580Diethyl (aminomethylidene)propanedioateRefChem:1083468DTXCID80231734DIETHYL AMINOMETHYLENEMALONATEdiethyl 2-(aminomethylene)malonateDiethylaminomethylenemalonatediethyl 2-(aminomethylidene)propanedioateMFCD01075695diethyl 2-(aminomethylene)propanedioatediethyl amino-methylenemalonate

Weitere Namen anzeigen

DIETHYL AMINOMETHYLENEETHYL 3-AMINO-2-CARBETHOXY 2-PROPENOATEAminomethylenemalonic acid diethyl esterdiethyl 2-(azanylmethylidene)propanedioate1,3-Diethyl 2-(aminomethylene)propanedioate2-(aminomethylene)malonic acid diethyl ester1,3,7-trimethyl-8-(1-piperidinyl)purine-2,6-dione

BCP33376Propanedioic acid, (aminomethylene)-, diethyl ester(Amino-methylene)malonic acid, diethyl esterFT-0624831SCHEMBL1543791SCHEMBL10973421diethyl2-(aminomethylene)malonateWDTWMEZMHUEZKH-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 6296-99-7
PubChem CID: 226751
DTXSID: DTXSID80280580
EC Number: 680-949-0
Nikkaji: J2.258.709I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 78,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 13
Formalladung: 0
Komplexität: 202

Physikochemische Eigenschaften

Schmelzpunkt: 56 · 56-59°C
Siedepunkt: 114 °C · 114°C 1mm
Dichte: 1.136 · 1.136±0.06 g/cm3(Predicted)
Flammpunkt: 114 °C/1mm · 114°C/1mm
storage temp.: 2 · 2-8°C(protect from light)
pka: 2.51 · 2.51±0.70(Predicted)
BRN: 1708651 · 1708651
InChI: InChI=1S/C8H13NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h5H,3-4,9H2,1-2H3
InChIKey: WDTWMEZMHUEZKH-UHFFFAOYSA-N
SMILES: C(OCC)(=O)/C(=C/N)/C(OCC)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.