Ethyl-7-chlor-2-oxoheptanoat
Ethyl 7-chloro-2-oxoheptanoate
Grundinformationen
- CAS
78834-75-0- Standard-SMILES
CCOC(=O)C(=O)CCCCCCl- InChIKey
YJJLIIMRHGRCFM-UHFFFAOYSA-N- Summenformel
- C9H15ClO3
- Durchschnittliche Molmasse
- 206,66 g/mol
- Monoisotopische Masse
- 206,07097202
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 7-chloro-2-oxoheptanoate
- IUPAC
- ethyl 7-chloro-2-oxoheptanoate
- Lokaler Name
- Ethyl-7-chlor-2-oxoheptanoat
- Englischer Name
- Ethyl 7-chloro-2-oxoheptanoate
- Summenformel
- C9H15ClO3
- Molmasse
- 206.67
Namen und Synonyme
Ethyl 7-chloro-2-oxoheptanoate78834-75-0DTXSID0057833Heptanoic acid, 7-chloro-2-oxo-, ethyl esterDTXCID1031622EINECS 278-992-1RefChem:596013278-992-1MFCD076986757-Chloro-2-oxoheptanoic Acid Ethyl EsterSCHEMBL183581AKOS015850587
Weitere Namen anzeigen
ECOMGC46090Cilastatin Intermediate 1ICK, active, GST tagged humanEthyl 7-chloro-2-oxohepanoateEthyl 7-Chloro-2-OtoheptanoateEthyl 7-chloro-2-oxo-heptanateEthyl -7-chloro-2-oxo heptonate
AC-8476SR-010009448997-?Chloro-?2-?oxo-?heptanoic Acid Ethyl Esterethyl 7-chloro-2-oxo heptanoateethyl 7-chloro-2-oxo-heptanoateBCP13706Ethyl 7A22406
Datenbank-Bezeichner
- CAS
78834-75-0- PubChem CID
- 3018793
- DTXSID
DTXSID0057833- UNII
- 9A6727BH74
- EC Number
- 278-992-1
- Nikkaji
- J319.186I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 168
Physikochemische Eigenschaften
- Siedepunkt
- 281.2 · 281.2±23.0 °C(Predicted)
- Dichte
- 1.093 · 1.093±0.06 g/cm3(Predicted)
- Brechungsindex
- 1.451 to · 1.4510 to 1.4560
- storage temp.
- 2 · Inert atmosphere,2-8°C
- Löslichkeit
- Acetonitrile (Slightly), Chloroform (Slightly), Ethyl Acetate (Slightly)
- Aggregatzustand
- Liquid
- Farbe
- Clear Yellow
- InChI
- InChI=1S/C9H15ClO3/c1-2-13-9(12)8(11)6-4-3-5-7-10/h2-7H2,1H3
- InChIKey
- YJJLIIMRHGRCFM-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C(=O)CCCCCCl
- CAS Datenbank
- 78834 · 78834-75-0(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 2918300090
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Anwendungen
VerwendenEthyl 7-Chloro-2-oxoheptanoate is a reagent used in the synthesis of selective BCL-XL inhibitor A1155463 used in the treatment of cancer.
VerwendenEthyl 7-chloro-2-oxoheptanoate is a product of the Grignard reaction that can be used to synthesize organic compounds. It has been used in the preparation of pharmaceuticals such as cilastatin, which is used to inhibit cytochrome P450 enzymes in order to prolong the effectiveness of other drugs. This reagent also reacts with hydrochloric acid to form ethyl chloride and heptanoic acid, which can be used for chlorination reactions.
Vor- und nachgelagerte Produkte
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