4-히드록시페닐글리콜산
(+-)-4-Hydroxymandelic acid
기본 정보
- CAS
1198-84-1- 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
개요
4-hydroxymandelic acid is a 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4. It has a role as a metabolite. It is a member of phenols and a 2-hydroxy carboxylic acid. It is functionally related to a mandelic acid. It is a conjugate acid of a 4-hydroxymandelate.
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 acid2-(4-Hydroxyphenyl)-2-hydroxyacetic acid(RS)-p-Hydroxymandelic 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 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 160
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Metabolite of Phenylephrine
Melting Point103 - 106 °C
Physical DescriptionSolid
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)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
화학 및 산업
약리 정보
Tissue LocationsRetina
Cellular LocationsMembrane
응용 분야
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).
상·하류 제품 정보
상류 원료
추가 설명
정의ChEBI: A 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4.
관련 반응
11건
화합물 노트
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