4-히드록시페닐글리콜산

(+-)-4-Hydroxymandelic acid

HCID 328CAS 1198-84-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C(O)c1ccc(O)cc1
InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N
분자식: C8H8O4
평균 분자량: 168.15 g/mol
단동위원소 질량: 168.04225873

이름 및 식별자

우선 이름: (+-)-4-Hydroxymandelic acid
IUPAC: 2-hydroxy-2-(4-hydroxyphenyl)acetic acid
현지명: 4-히드록시페닐글리콜산
영어명: 4-Hydroxyphenylglycolic acid
분자식: C8H8O4
분자량: 168.15

이름 및 동의어

1198-84-12-hydroxy-2-(4-hydroxyphenyl)acetic acid4-Hydroxymandelic acid4-Hydroxy-DL-mandelic acid(RS)-p-Hydroxymandelic acid2-(4-Hydroxyphenyl)-2-hydroxyacetic acidalpha,4-Dihydroxybenzeneacetic acidHV52GS53BA(+-)-4-Hydroxymandelic acidCHEBI:163884-HMApara-hydroxymandelic acid

이름 더 보기

4-히드록시페닐글리콜산2-hydroxy-2-(4-hydroxyphenyl)acetic acid hydrateRARECHEM AL BO 0522P-HYDROXY MANDELIC ACID4-HYDROXYM AND ELIC ACIDDL-4-Hydroxymandelic acid,95%4,α-Dihydroxybenzeneacetic acid4-HYDROXYMANDELIC ACID 97% HPLC

RefChem:905499214-839-7230-569-2pisolithin B4-Hydroxyphenylglycolic acidp-Hydroxymandelic acidDL-4-Hydroxymandelic acidHydroxy(4-hydroxyphenyl)acetic acid

데이터베이스 식별자

CAS: 1198-84-1、7198-10-9
PubChem CID: 328
DTXSID: DTXSID70862596
ChEMBL: CHEMBL2087618
ChEBI: CHEBI:16388
UNII: HV52GS53BA
EC Number: 214-839-7、230-569-2
Nikkaji: J100.348H

물성

구조 계산 물성

XLogP: 0.3
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: 160

물리화학적 성질

녹는점: 82 · 82-85 °C(lit.)
끓는 점: 405.4 · 405.4±30.0 °C(Predicted)
밀도: 1.48 · 1.480±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: DMSO에 용해됨
물리적 상태: Solid
산도 계수 (pKa): 3.51 · 3.51±0.10(Predicted)
색상: White to pink
InChI: InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C1=CC=C(O)C=C1)O
EPA: 4 · Benzeneacetic acid, ?,4-dihydroxy- (1198-84-1)

화학적 성질

off-white crystalline powder

안전 및 규제

안전 데이터

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

화학 및 산업

응용 분야 · 1건

용도4-Hydroxymandelic Acid is a useful synthetic intermediate in the synthesis of Hydroxyatenolol (H802480); a metabolite of Atenolol (A790075) which is a cardioselective β-adrenergic blocker, antihypertensive, antianginal, and antiarrhythmic (class II).