Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate

HCID 220876CAS 26892-90-0

기본 정보

표준 SMILES: CCOC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: YBEOYBKKSWUSBR-UHFFFAOYSA-N
분자식: C12H11NO3
평균 분자량: 217.22 g/mol
단동위원소 질량: 217.07389321

이름 및 식별자

우선 이름: Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
IUPAC: ethyl 4-oxo-1H-quinoline-3-carboxylate
영어명: 4-Hydroxyquinoline-3-carboxylic acid ethyl ester
분자식: C12H11NO3
분자량: 217.22

이름 및 동의어

ethyl 4-hydroxyquinoline-3-carboxylate52980-28-6Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate4-Hydroxyquinoline-3-carboxylic acid ethyl ester3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-, ethyl esterC69YF4B94W3-QUINOLINECARBOXYLIC ACID, 4-HYDROXY-, ETHYL ESTERNSC-4345DTXSID10277822EC 695-104-1RefChem:595485DTXCID60228980

이름 더 보기

Sotuletinib Impurity4Ivacaftor impurities103-Ethoxycarbonyl-4-quinolinololine-3-carboxylic acid ethyl esterEthyl4-Hydroxyquinoline-3-carboxylate>4-Hydroxyquinoline-3-carboxylic acid ethyl ester4-keto-1H-quinoline-3-carboxylic acid ethyl ester

695-104-1803-448-226892-90-0ethyl 4-oxo-1H-quinoline-3-carboxylateEthyl 4-oxo-1,4-dihydro-3-quinolinecarboxylateMFCD00173406MFCD013142791,4-Dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester

데이터베이스 식별자

CAS: 26892-90-0、52980-28-6
PubChem CID: 220876
DTXSID: DTXSID10277822
ChEMBL: CHEMBL382363
UNII: C69YF4B94W
EC Number: 695-104-1、803-448-2
Nikkaji: J1.017.249G、J1.573.245H

물성

구조 계산 물성

XLogP: 2
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 335

실험 및 물리화학적 성질

Chemical ClassesIndustrial compound

물리화학적 성질

녹는점: 271 °C · 271°C(lit.)
끓는 점: 334.9 · 334.9±22.0 °C(Predicted)
밀도: 1.28 · 1.280±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
산도 계수 (pKa): 2.62 · 2.62±0.50(Predicted)
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
InChI: 1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
InChIKey: YBEOYBKKSWUSBR-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cnc2ccccc2c1O

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

Warning

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

유해성 정보

Regulatory InformationStatus: Active Update: 23-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11072

Hazard Classes and Categories · 2건

Acute Tox. 4 (66.7%)

Eye Irrit. 2A (100%)

안전 데이터

wgk: 3
HS 번호: 2933499090
risk_code: 36
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

2-Propynoic acid, 3-(2-aminophenyl)-, ethyl ester 벤조산,2-(포르밀아미노)-,에틸에스테르(9CI)디에틸(에톡시메틸)말로네이트 2-페닐아미노메틸렌-말론산디에틸에스테르 탄산나트륨(경회)안스라니릭산에틸에스테르 아닐린 에톡시메틸렌말론산 디에틸에스테르

하류 제품

4-Hydroxyquinoline-3-carboxylic acid 4-Oxo-1,4-dihydroquinoline-3-carboxylic acid

공급사50 곳

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

重庆欣博曜生物科技有限公司19122915778 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]

연결된 노트

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