CAS 569-77-7 Purpurogallin (HCID 135403797)

개요

Purpurogallin is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has a role as an antioxidant, an antibacterial agent, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a protective agent. It is a tetrol, a member of phenols and a cyclic ketone. It derives from a hydride of a 5H-benzocycloheptene.

이름 및 식별자

우선 이름: Purpurogallin
IUPAC: 2,3,4,6-tetrahydroxybenzo[7]annulen-5-one
현지명: 푸르푸로갈린
영어명: PURPUROGALLIN
분자식: C11H8O5
분자량: 220.18

이름 및 동의어

purpurogallin569-77-72,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-oneCHEBI:86472,3,4,6-Tetrahydroxy-5H-benzocycloheptene-5-oneNSC-35676NSC-6466532,3,4,5-tetrahydroxybenzo[7]annulen-6-one2,3,4,5-tetrahydroxybenzo(7)annulen-6-one2,3,4,6-tetrahydroxybenzo(7)annulen-5-one2,3,4,6-tetrahydroxybenzo[7]annulen-5-one2,3,4,6-tetrahydroxy-5H-benzo(7)annulen-5-one

이름 더 보기

푸르푸로갈린C09964MLS0007NSC 35676NSC 646653AIDS138915AIDS-138915AKOS 209-004KBio1_001351KBio2_000828

RefChem:177322DTXCID40127927209-324-92,3,4,6-Tetrahydroxy-5H-benzocyclohepten-5-oneDTXSID40205436L3Z7U4N28PPurpurogallineMLS000738105

데이터베이스 식별자

CAS: 569-77-7
PubChem CID: 135403797
ChEMBL: CHEMBL66953
ChEBI: CHEBI:8647
EC Number: 209-324-9

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 98 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 16
형식 전하: 0
복잡도: 359

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Collision Cross Section139.48 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 275 °C · 275 °C (dec.)(lit.)
끓는 점: 321.11 °C · 321.11°C (rough estimate)
밀도: 1.3824 · 1.3824 (rough estimate)
굴절률: 1.514 · 1.5140 (estimate)
저장 조건: 20 °C · −20°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 6.75 · 6.75±0.20(Predicted)
물리적 상태: 고체
색상: 아주 어두운 갈색
Merck: 7946 · 7946
안정성: 공기에 민감한
화장품 원료 기능: 보습제피부 컨디셔닝
LogP: 2.05 · 2.050 (est)

화학적 성질

BROWN FINE CRYSTALLINE 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 40 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: DE8380000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 5건

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Substances capable of inhibiting, retarding or arresting the process of fermentation, acidification or other deterioration of foods.

Exogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.