에틸-2,2-디메틸-7-브로모헵타노에이트

Ethyl 7-bromo-2,2-dimethylheptanoate

HCID 11265571

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 123469-92-1
표준 SMILES: CCOC(=O)C(C)(C)CCCCCBr
InChIKey: SYRIIFZUZOIRNU-UHFFFAOYSA-N
분자식: C11H21BrO2
평균 분자량: 265.19 g/mol

이름 및 식별자

우선 이름: Ethyl 7-bromo-2,2-dimethylheptanoate
IUPAC: ethyl 7-bromo-2,2-dimethylheptanoate
현지명: 에틸-2,2-디메틸-7-브로모헵타노에이트
영어명: Ethyl 7-bromo-2,2-dimethylheptanoate
분자식: C11H21BrO2
분자량: 265.19

이름 및 동의어

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

이름 더 보기

에틸-2,2-디메틸-7-브로모헵타노에이트Bempedoic 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 8
무거운 원자 수: 14
형식 전하: 0
복잡도: 167

물리화학적 성질

끓는 점: 106 · 106-108 °C(Press: 0.01 Torr)
밀도: 1.169 · 1.169±0.06 g/cm3(Predicted)
증기압: 0 · 0.0±0.6 mmHg at 25°C
굴절률: 1.463 · 1.463
인화점: 146.4 · 146.4±13.0 °C
저장 조건: 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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

ridadr: UN2810
HS 번호: 2915907098
위험 등급: 6.1

화학 및 산업

응용 분야 · 2건

개요Ethyl 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).

용도Ethyl-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.