7-Ethoxycoumarin

HCID 35703CAS 31005-02-4

기본 정보

표준 SMILES: CCOc1ccc2ccc(=O)oc2c1
InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N
분자식: C11H10O3
평균 분자량: 190.19 g/mol
단동위원소 질량: 190.06299418

개요

7-ethoxycoumarin is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is a member of coumarins and an aromatic ether. It is functionally related to an umbelliferone.

이름 및 식별자

우선 이름: 7-Ethoxycoumarin
IUPAC: 7-ethoxychromen-2-one
영어명: 7-Ethoxycoumarin
분자식: C11H10O3
분자량: 190.2

이름 및 동의어

7-ETHOXYCOUMARIN31005-02-47-ethoxychromen-2-oneEthylumbelliferone2H-1-Benzopyran-2-one, 7-ethoxy-7-ethoxy-2H-1-benzopyran-2-oneDTXSID30184983C8K66XCQ6LCHEBI:28184RefChem:546337DTXCID70107474250-429-4

이름 더 보기

ETHOXYCOUMARINETHOXYCOUMARIN, 7-7-Ethoxycoumarin>7-Ethoxycoumarin ,99%ETHOXYCOUMARIN, 7-(RG)7-O-Ethylumbelliferone

7-ethoxy-2H-chromen-2-oneMFCD000068777-Ethoxy-1-benzopyran-2-oneCoumarin, 7-ethoxy-EINECS 250-429-4UNII-C8K66XCQ6LSCHEMBL119072CHEMBL191528

데이터베이스 식별자

CAS: 31005-02-4
PubChem CID: 35703
DTXSID: DTXSID30184983
ChEMBL: CHEMBL191528
ChEBI: CHEBI:28184
UNII: C8K66XCQ6L
EC Number: 250-429-4
Nikkaji: J315H

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 247

실험 및 물리화학적 성질

Chemical ClassesDyes -> Coumarin Dyes

LogP2.2

Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 88 · 88-90 °C (lit.)
끓는 점: 265.69 °C · 265.69°C (rough estimate)
밀도: 1.1803 · 1.1803 (rough estimate)
굴절률: 1.426 · 1.4260 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 미색부터 옅은 갈색까지
수용성: 95 % · 뜨거운 메탄올(매우 희미한 탁도), 95% 에탄올(50mg/ml), DMF 및 DMSO에 용해됩니다. 물에 불용성.
BRN: 146200 · 146200
InChI: 1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3
InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N
SMILES: CCOc1ccc2C=CC(=O)Oc2c1
LogP: 2.31 · 2.310 (est)

화학적 성질

BEIGE CRYSTALLINE POWDER

안전 및 규제

유해성 정보

Regulatory Information2H-1-Benzopyran-2-one, 7-ethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Coumarin 445. See Coumarin.

안전 데이터

wgk: 3
tsca: Yes
HS 번호: 29329990
hazard_code: Xi
safety_code: 22-24/25
F 고인화성물질: 8
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/Metabolites7-ethoxycoumarin has known human metabolites that include 7-Hydroxycoumarin and 2H-1-Benzopyran-2-one, 7-ethoxy-4-hydroxy-.

응용 분야 · 2건

개요7-Ethoxycoumarin is oneof the general substrates for liver cytochrome P450 enzymes, and it is known that CYP1A1,1A2, and 2B1, drug inducedtypes (b-naphthoflavone, isosafrole, and phenobarbital,re-spectively, in rat liver) are mainly responsible for the ECDE activity in the liver.

용도7-Ethoxycoumarin is a substrate for CYP2B6 used in fluorometric assays of microsomal monooxygenase activity.

상·하류 제품 정보

상류 원료

7-하이드록시쿠마린 아세톤 탄산 칼륨 에틸브로마이드 2H-1-Benzopyran-2-thione, 7-ethoxy-아세틸렌카복실산디에틸에스테르 2-Oxo-(2H)-furo(2,3-h)-1-benzopyran 사염화탄소 브로모아세트알데히드디에틸아세탈 요오드화에틸

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]

추가 설명 · 1건

정의ChEBI: 7-ethoxycoumarin is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It derives from an umbelliferone.

연결된 노트

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