Ethyl 7-bromo-2,2-dimethylheptanoate

HCID 11265571

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Grundinformationen

CAS: 123469-92-1
Standard-SMILES: CCOC(=O)C(C)(C)CCCCCBr
InChIKey: SYRIIFZUZOIRNU-UHFFFAOYSA-N
Summenformel: C11H21BrO2
Durchschnittliche Molmasse: 265,19 g/mol

Namen und Bezeichner

Bevorzugter Name: Ethyl 7-bromo-2,2-dimethylheptanoate
IUPAC: ethyl 7-bromo-2,2-dimethylheptanoate
Englischer Name: Ethyl 7-bromo-2,2-dimethylheptanoate
Summenformel: C11H21BrO2
Molmasse: 265.19

Namen und Synonyme

Ethyl 7-Bromo-2,2-dimethylheptanoate123469-92-1RefChem:596001987-015-4Ethyl-2,2-dimethyl-7-bromoheptanoateHeptanoic acid, 7-bromo-2,2-dimethyl-, ethyl ester7-Bromo-2,2-dimethylheptanoic acid ethyl esterMFCD27942427Ethyl 7-bromo-2,2-dimethyl-heptanoatePM7RLC2NE9SCHEMBL186818SYRIIFZUZOIRNU-UHFFFAOYSA-N

Weitere Namen anzeigen

Bempedoic Acid Impurity 9ETC-1002 intermediate 2Intermediate of bepridilBepidoic acid impurity 11Bempedoic acid intermediateBempedoic Acid Intermediates7-bromo-2,2-dimethylheptanoate

CS-M3640AKOS030573304Bempedoic Acid Intermediate Impurity 15AS-76230DA-46978SY286239F790313

Datenbank-Bezeichner

CAS: 123469-92-1
PubChem CID: 11265571
UNII: PM7RLC2NE9
EC Number: 987-015-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 8
Schwere Atome: 14
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Siedepunkt: 106 · 106-108 °C(Press: 0.01 Torr)
Dichte: 1.169 · 1.169±0.06 g/cm3(Predicted)
Dampfdruck: 0 · 0.0±0.6 mmHg at 25°C
Brechungsindex: 1.463 · 1.463
Flammpunkt: 146.4 · 146.4±13.0 °C
storage temp.: Store at room temperature
InChI: InChI=1S/C11H21BrO2/c1-4-14-10(13)11(2,3)8-6-5-7-9-12/h4-9H2,1-3H3
InChIKey: SYRIIFZUZOIRNU-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C)(C)CCCCCBr
LogP: 3.92 · 3.92

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

ridadr: UN2810
hs_code: 2915907098
hazard_class: 6.1

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungEthyl 7-bromo-2,2-dimethylheptanoate is an important raw material in the synthesis route of bepetidic acid. Bempedoic acid, whose chemical name is 8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid, also known as ETC-1002, is a new type of lipid developed by the American EsperionTherapeutic company Quality regulation small molecule drugs. As one of the company's main drug candidates, its targets are liver adenosine triphosphate-citrate lyase (ACL) and adenosine monophosphate-activated protein kinase (AMPK).

VerwendenEthyl-2,2-dimethyl-7-bromoheptanoate can be used as an intermediate in organic synthesis, mainly used in laboratory research and development and chemical production processes.