3,5-디히드록시페닐아세트산

3,5-Dihydroxyphenylacetic acid

HCID 597768CAS 4670-09-1

기본 정보

표준 SMILES: O=C(O)Cc1cc(O)cc(O)c1
InChIKey: IOVOJJDSFSXJQN-UHFFFAOYSA-N
분자식: C8H8O4
평균 분자량: 168.15 g/mol
단동위원소 질량: 168.04225874

개요

(3,5-dihydroxyphenyl)acetic acid is a monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has a role as a drug metabolite. It is a monocarboxylic acid, a member of phenylacetic acids and a member of resorcinols. It is functionally related to a phenylacetic acid. It is a conjugate acid of a (3,5-dihydroxyphenyl)acetate.

이름 및 식별자

우선 이름: 3,5-Dihydroxyphenylacetic acid
IUPAC: 2-(3,5-dihydroxyphenyl)acetic acid
현지명: 3,5-디히드록시페닐아세트산
영어명: 3,5-Dihdyroxyphenylacetic acid
분자식: C8H8O4
분자량: 168.15

이름 및 동의어

4670-09-13,5-Dihydroxyphenylacetic acidBenzeneacetic acid, 3,5-dihydroxy-(3,5-Dihydroxyphenyl)acetic acid2T78075BPMCHEBI:131431DTXSID00196917RefChem:1065915DTXCID401194082-(3,5-dihydroxyphenyl)acetic acid3,5-Dihdyroxyphenylacetic acidMFCD03428543

이름 더 보기

3,5-디히드록시페닐아세트산3,5-Dihydroxy2-(3,5-Dihydroxyphenyl)3,5-Dihydroxylphenylacetic acid3,5-Dihydroxyphenylacetic acid ethyl ester

3, 5-Dihydroxyphenylacetic acid2-(3,5-dihydroxyphenyl)aceticacidDS-70583,5-Dihydroxybenzeneacetic acid3,5-DIHYDROXY BENZENEACETIC ACIDFT-0645678IOVOJJDSFSXJQN-UHFFFSCHEMBL477986

데이터베이스 식별자

CAS: 4670-09-1
PubChem CID: 597768
DTXSID: DTXSID00196917
ChEBI: CHEBI:131431
UNII: 2T78075BPM
Nikkaji: J444.967C

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 77.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 158

물리화학적 성질

녹는점: 126 · 126-127 °C
끓는 점: 416.1 · 416.1±14.0 °C(Predicted)
밀도: 1.478 · 1.478±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.12 · 4.12±0.10(Predicted)
InChI: InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)
InChIKey: IOVOJJDSFSXJQN-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC(O)=CC(O)=C1

안전 및 규제

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도3,5-Dihydroxyphenyl Acetic Acid is involved in the discovery of KLS-13019, a cannabidiol-derived neuroprotective agent. A major metabolite of myricetin.

상·하류 제품 정보

하류 제품

메틸3,5-디히드록시페닐아세테이트

공급사50 곳

上海康恩博医药科技有限公司17510465506 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

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