Grundinformationen
- Standard-SMILES
CCOC(=O)C(NC(C)=O)C(=O)OCC- InChIKey
ISOLMABRZPQKOV-UHFFFAOYSA-N- Summenformel
- C9H15NO5
- Durchschnittliche Molmasse
- 217,22 g/mol
- Monoisotopische Masse
- 217,09502258
Namen und Bezeichner
- Bevorzugter Name
- Acetamidomalonic acid diethyl ester
- IUPAC
- diethyl 2-acetamidopropanedioate
- Lokaler Name
- Diethylacetamidomalonat
- Englischer Name
- Diethyl acetamidomalonate
- Summenformel
- C9H15NO5
- Molmasse
- 217.22
Namen und Synonyme
Diethyl acetamidomalonate1068-90-2Diethyl 2-acetamidomalonateDiethyl acetaminomalonateACETAMIDOMALONIC ACID DIETHYL ESTERDiethyl acetylaminomalonatePropanedioic acid, (acetylamino)-, diethyl esterDiethyl (N-acetylamino)malonate(Acetylamino)propanedioic acid diethyl esterMalonic acid, acetamido-, diethyl esterNSC 7645Diethylester kyseliny acetylaminomalonove
Weitere Namen anzeigen
ETHYL ACETAMIDOMALONATEAA-DEMAURORA KA-3269ACETAMIDO DIETHYL MALONATEdiethyl 2-acetamidopropanedioate2-ACETYLAMINO-MALONIC ACID DIETHYL ESTER2-(Acetylamino)propanedioic acid diethyl ester
HSDB 2664EINECS 213-952-9Propanedioic acid, 2-(acetylamino)-, 1,3-diethyl esterBRN 07838834VDX81E00WAI3-52334NSC-7645Diethylester kyseliny acetylaminomalonove [Czech]
Datenbank-Bezeichner
- CAS
1068-90-2- PubChem CID
- 14041
- DTXSID
DTXSID6061446- ChEMBL
CHEMBL3278808- UNII
- 4VDX81E00W
- EC Number
- 213-952-9
- Nikkaji
- J41.609F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,3
- Polarare Oberfläche (TPSA)
- 81,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 233
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
Color/FormCRYSTALS FROM ALCOHOL OR BENZENE-PETROLEUM ETHER
SolubilitySLIGHTLY SOL IN HOT WATER & ETHER; SOL IN HOT ALCOHOL
Boiling Point185 °C @ 20 MM HG
Melting Point95-96 °C
Physical DescriptionSolid; [HSDB] White crystalline powder; [MSDSonline]
Physikochemische Eigenschaften
- Schmelzpunkt
- 95 · 95-98 °C (lit.)
- Siedepunkt
- 185 °C/20 · 185 °C/20 mmHg (lit.)
- Dichte
- 1.285 · 1.2850 (rough estimate)
- Brechungsindex
- 1.464 · 1.4640 (estimate)
- Flammpunkt
- 185 °C/20mm · 185°C/20mm
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 11.93 · 11.93±0.59(Predicted)
- Aggregatzustand
- Crystalline Powder
- Farbe
- White to light yellow
- Wasserlöslichkeit
- Soluble in chloroform and methanol. Slightly soluble in water.
- BRN
- 783883 · 783883
- InChI
- 1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)
- InChIKey
- ISOLMABRZPQKOV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(NC(C)=O)C(=O)OCC
- CAS Datenbank
- 1068 · 1068-90-2(CAS DataBase Reference)
- NIST chemische Informationen
- Propanedioic acid, (acetylamino)-, diethyl ester(1068-90-2)
- EPA chemische Informationen
- 2 · Propanedioic acid, 2-(acetylamino)-, 1,3-diethyl ester (1068-90-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 35% (7 of 20) of reports.
Warning
H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 20 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Status: Active Update: 09-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21961
Propanedioic acid, (acetylamino)-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryEmergency treatment: Irritants; [HSDB] A mild eye irritant; [RTECS] An irritant; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (40%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29241900
- RTECS-Nr.
- OO0360000
- risk_code
- 36-36/37/38
- Toxizität
- eye-rbt 500 mg/24H MLD 28ZPAK -,130,72
- hazard_code
- Xi
- safety_code
- 39-36-26-44
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Giftige Stoffe Daten
- 1068-90-2(Hazardous Substances Data)
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationPropanedioic acid, 2-(acetylamino)-, 1,3-diethyl ester: ACTIVE
Anwendungen
VerwendenDiethyl acetamidomalonate is a versatile building block used for the synthesis of various pharmaceutical and biologically active compounds. It is an intermediate for the preparation of Novobiocin analogues as potential heat shock protein 90 inhibitors. It is also used as a important intermediates in syntheses of vitamins B1 and B6, barbiturates, non-steroidal anti-inflammatory agents, other numerous pharmaceuticals.
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