4-Methylesculetin

HCID 5319502
노트반응
부분 구조 검색유사 구조 찾기

기본 정보

CAS
529-84-0
표준 SMILES
Cc1cc(=O)oc2cc(O)c(O)cc12
InChIKey
KVOJTUXGYQVLAJ-UHFFFAOYSA-N
분자식
C10H8O4
평균 분자량
192.17 g/mol
단동위원소 질량
192.04225874

개요

6,7-dihydroxy-4-methylcoumarin is a hydroxycoumarin that is 4-methylcuomarin which is substituted by hydroxy groups at positions 3 and 4. A hyaluronan synthesis inhibitor. It has also been used as a fluorescent sensor to monitor the consumption of a boronic acid in Suzuki coupling reactions; fluorescence is readily detectable by the naked eye using a standard 365 nm UV lamp. It has a role as a hyaluronan synthesis inhibitor, an antioxidant and an anti-inflammatory agent.

이름 및 식별자

우선 이름
4-Methylesculetin
IUPAC
6,7-dihydroxy-4-methylchromen-2-one
영어명
4-Methylesculetin
분자식
C10H8O4
분자량
192.17

이름 및 동의어

4-Methylesculetin529-84-06,7-DIHYDROXY-4-METHYLCOUMARIN4-Methylaesculetin4-Methylesculetol4-Methyl-6,7-dihydroxycoumarin6,7-dihydroxy-4-methylchromen-2-one6,7-Dihydroxy-4-methyl-2H-benzopyran-2-one6,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-methyl-NSC-688807NSC-11828
이름 더 보기
Nsc 11828Nsc 688807methylesculetin4-METHYLESCULENTINMETHYLESCULETIN, 4-Esculetin, 4-methyl-
132H8N0A91DTXSID6060187CHEBI:145256RefChem:538675DHMC-6,7DTXCID3041322208-470-06,7-Dihydroxy-4-methyl-2H-chromen-2-one

데이터베이스 식별자

CAS
529-84-0
PubChem CID
5319502
DTXSID
DTXSID6060187
ChEMBL
CHEMBL313244
ChEBI
CHEBI:145256
UNII
132H8N0A91
EC Number
208-470-0
Nikkaji
J11.701C

물성

구조 계산 물성

XLogP
1.5
극성 표면적
66.8 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
0
무거운 원자 수
14

실험 및 물리화학적 성질

Collision Cross Section133.95 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점
274 · 274-276 °C(lit.)
끓는 점
248.14 °C · 248.14°C (rough estimate)
밀도
1.0825 · 1.0825 (rough estimate)
굴절률
1.444 · 1.4440 (estimate)
저장 조건
2 · Sealed in dry,2-8°C
용해도
에 용해됨DMF

화학적 성질

GREY POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 10-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23824

2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
GN6384500
HS 번호
29322985
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

용도 및 제조

General Manufacturing Information2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-methyl-: INACTIVE

응용 분야

용도6,7-Dihydroxy-4-methylcoumarin is suitable as a pH-indicator.

상·하류 제품 정보

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

관련 반응

2건
반응 기록 만들기

화합물 노트

불러오는 중…