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Scoparone

HCID 8417
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
120-08-1
표준 SMILES
COc1cc2ccc(=O)oc2cc1OC
InChIKey
GUAFOGOEJLSQBT-UHFFFAOYSA-N
분자식
C11H10O4
평균 분자량
206.19 g/mol
단동위원소 질량
206.0579088

개요

Scoparone is a member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities. It has a role as an antihypertensive agent, an antilipemic drug, an immunosuppressive agent, an anti-allergic agent, an anti-inflammatory agent and a plant metabolite. It is a member of coumarins and an aromatic ether. It is functionally related to an esculetin.

이름 및 식별자

우선 이름
Scoparone
IUPAC
6,7-dimethoxychromen-2-one
영어명
SCOPARONE
분자식
C11H10O4
분자량
206.19

이름 및 동의어

Scoparone120-08-16,7-DIMETHOXYCOUMARIN6,7-DimethylesculetinEscoparoneScoparon6,7-Dimethoxy-2H-chromen-2-oneEsculetin dimethyl etherAesculetin dimethyl ether6,7-dimethoxychromen-2-oneScopoletin methyl ethero-Methylscopoletin
이름 더 보기
AKOS 236-43Scoparone-RMSCOPARONE(RG)DIMETHYLESCULETINDIMETHOXYCOUMARIN
6,7-Dimethoxy-2H-1-benzopyran-2-oneo-Methylisoscopoletino,o-Dimethylesculetin6,7-Dimethoxy-Coumarin6,7-Dimethoxybenzopyran-2-oneEsculetin 6,7-dimethyl etherH5841PDT4YDTXSID10152640

데이터베이스 식별자

CAS
120-08-1
PubChem CID
8417
DTXSID
DTXSID10152640
ChEMBL
CHEMBL325864
ChEBI
CHEBI:9055
UNII
H5841PDT4Y
EC Number
204-369-0
Nikkaji
J5.319H

물성

구조 계산 물성

XLogP
1.9
극성 표면적
44.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
4
회전 가능 결합 수
2
무거운 원자 수
15
형식 전하
0
복잡도
274

실험 및 물리화학적 성질

LogP2.45
Melting Point144 °C
Physical DescriptionSolid

물리화학적 성질

녹는점
143 · 143-145 °C (lit.)
끓는 점
265.04 °C · 265.04°C (rough estimate)
밀도
1.0858 · 1.0858 (rough estimate)
굴절률
1.4389 · 1.4389 (estimate)
저장 조건
Sealed in dry,Room Temperature
용해도
8.4 mg/mL · >8.4mg/mL in DMSO
물리적 상태
가루
색상
Light yellow to yellow
Merck
13 · 13,8479
화장품 원료 기능
항산화제
InChI
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
InChIKey
GUAFOGOEJLSQBT-UHFFFAOYSA-N
SMILES
C1(=O)OC2=CC(OC)=C(OC)C=C2C=C1
LogP

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk
3
rtecs
GN6550000
ridadr
2811
HS 번호
29322090
risk_code
23/24/25-36-22
hazard_code
Xn
safety_code
27/28-36/37/39-45-26
포장분류
III
위험 등급
6.1(b)
Hazard Classifications
Acute Tox. 3 OralEye Irrit. 2
스토리지 클래스
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 4건

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.

Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic).

Drugs used to cause dilation of the blood vessels.

Cellular LocationsCytoplasm
응용 분야 · 1건

일반 설명6,7-Dimethoxycoumarin inhibits the in vitro growth of Phytophthora citrophthora, Verticillium dahliae, Penicillium digitatum, P. italicum, Colletotrichum gloeosporioides, Diplodia natalensis and Hendersonula toruloidea. Determination and pharmacokinetic study of 6,7-dimethoxycoumarin in rat plasma after intragastric administration of different decoctions of Yinchenhao Tang by reversed-phase HPLC method with UV detection has been reported.

상·하류 제품 정보

상류 원료

에스쿨레틴디메틸설페이트

공급사100 곳

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화합물 노트

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1.331 · 1.331 (est)
NIST
2 H-1-benzopyran-2-one, · 2H-1-benzopyran-2-one, 6,7-dimethoxy-(120-08-1)
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