Ethyl 3-(4-pyridyl)-3-oxopropionate

HCID 2735202CAS 26377-17-3

기본 정보

표준 SMILES: CCOC(=O)CC(=O)c1ccncc1
InChIKey: PCJNYGPKMQQCPX-UHFFFAOYSA-N
분자식: C10H11NO3
평균 분자량: 193.2 g/mol
단동위원소 질량: 193.07389321

이름 및 식별자

우선 이름: Ethyl 3-(4-pyridyl)-3-oxopropionate
IUPAC: ethyl 3-oxo-3-pyridin-4-ylpropanoate
영어명: ETHYL ISONICOTINOYLACETATE
분자식: C10H11NO3
분자량: 193.2

이름 및 동의어

26377-17-3Ethyl 3-(4-pyridyl)-3-oxopropionate4-Pyridinepropanoic acid, beta-oxo-, ethyl esterEINECS 247-635-1DTXSID40180976RefChem:594694DTXCID80103467247-635-1ethyl isonicotinoylacetateethyl 3-oxo-3-(pyridin-4-yl)propanoateMFCD00094021ethyl 3-oxo-3-pyridin-4-ylpropanoate

이름 더 보기

BUTTPARK 18\10-47TIMTEC-BB SBB010111ISONICOTINOYLACETATISONICOTINOYLACETATEASINEX-REAG BAS 07664898ETHYL-4-PYRIDOYL ACETATEETHYL ISONICOTINYLACETATEethyleisonicotinoylacetateEthyl isonicotinoylacetat...

ethyl 3-oxo-3-(4-pyridyl)propionate3-Oxo-3-pyridin-4-yl-propionic acid ethyl esterEthyl (Isonicotinoyl)acetateethyl 3-oxo-3-(4-pyridyl)propanoateAC-288893-Oxo-3-(4-pyridyl)propionic Acid Ethyl EsterETHYL 3-OXO-3-(PYRIDIN-4-YL)PROPIONATEethyl 3-oxo-3-(4-pyridinyl)propanoate

데이터베이스 식별자

CAS: 26377-17-3
PubChem CID: 2735202
DTXSID: DTXSID40180976
ChEMBL: CHEMBL2035667
EC Number: 247-635-1
Nikkaji: J248.914G

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 56.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 14
형식 전하: 0
복잡도: 209

물리화학적 성질

녹는점: 53 · 53-59 °C
끓는 점: 169 °C/4mmHg · 169°C/4mmHg(lit.)
밀도: 1.155 · 1.155
굴절률: 1.51 · 1.5100
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 8.61 · 8.61±0.25(Predicted)
물리적 상태: 고체
색상: 옅은 갈색
InChI: InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3
InChIKey: PCJNYGPKMQQCPX-UHFFFAOYSA-N
SMILES: C1(C=CN=CC=1)C(=O)CC(=O)OCC

화학적 성질

off-white to yellow-brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

안전 데이터

HS 번호: 29333990
hazard_code: Xi
safety_code: 24/25
위험 참고 사항: Irritant

화학 및 산업

상·하류 제품 정보

상류 원료

공급사50 곳

常州帝通化工有限公司+86-0519-88298848 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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