4-히드록시페닐피르빅산
4-Hydroxyphenylpyruvic Acid
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기본 정보
- CAS
156-39-8- 표준 SMILES
O=C(O)C(=O)Cc1ccc(O)cc1- InChIKey
KKADPXVIOXHVKN-UHFFFAOYSA-N- 분자식
- C9H8O4
- 평균 분자량
- 180.16 g/mol
- 단동위원소 질량
- 180.04225874
개요
4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite. It is a member of phenols and a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)pyruvate.
이름 및 식별자
- 우선 이름
- 4-Hydroxyphenylpyruvic Acid
- IUPAC
- 3-(4-hydroxyphenyl)-2-oxopropanoic acid
- 현지명
- 4-히드록시페닐피르빅산
- 영어명
- 4-Hydroxyphenylpyruvic acid
- 분자식
- C9H8O4
- 분자량
- 180.16
이름 및 동의어
4-Hydroxyphenylpyruvic acid156-39-83-(4-Hydroxyphenyl)-2-oxopropanoic acidp-Hydroxyphenylpyruvic acid(P-HYDROXYPHENYL)PYRUVIC ACID3-(p-Hydroxyphenyl)pyruvic acid(4-hydroxyphenyl)pyruvic acid3-(p-Hydroxyphenyl)-2-oxopropanoic acidBenzenepropanoic acid, 4-hydroxy-alpha-oxo-4-Hydroxy alpha-oxobenzenepropanoic acid0YP1694WNQCHEBI:15999
이름 더 보기
4-하이드록시페닐피루브산4-히드록시페닐피르빅산Hydroxyphenylpyruvic acid3-(4-Hydroxyphenyl)pyruvateTyrosine metabolismTAUTOMERASE4-Hydrixyphenyruvic acidp-hydroxyphenyl-pyruvicaci
DTXSID80166017RefChem:99392para-hydroxyphenylpyruvic acidDTXCID9088508205-852-93-hydroxy-2-oxo-3-phenylpropanoic acidTestacid4-hydroxyphenylpyruvate
데이터베이스 식별자
- CAS
156-39-8
물성
구조 계산 물성보충 중
- XLogP
- 0.9
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 204
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesAngular frequency
Melting Point219 - 220 °C
Physical DescriptionSolid
Collision Cross Section
145.75 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
147.1 Ų [M-H]-
물리화학적 성질
- 녹는점
- 219 · 219-220 °C (dec.) (lit.)
- 끓는 점
- 272.96 °C · 272.96°C (rough estimate)
- 밀도
- 1.2933 · 1.2933 (rough estimate)
- 굴절률
- 1.45 · 1.4500 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 50 mg/mL · 에탄올: 용해성50mg/mL
- 물리적 상태
- 수정 같은
- 산도 계수 (pKa)
- 2.5 · 2.50±0.54(Predicted)
- 색상
- 회백색부터 황갈색까지
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]
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
- UZ1000000
- HS 번호
- 29189900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Metabolite PathwaysAlkaptonuria
응용 분야
용도4-Hydroxyphenylpyruvic Acid is general organic reagent used in the synthesis of latifolicinin A analogs as inhibitors of breast cancer. Also used in the preparation of amperometric biosensors for β-triketone herbicides based on hydroxyphenylpyruvate.
일반 설명4-hydroxyphenylpyruvic acid can be determined in pork meat and Iberian ham samples by a sensitive method of multiple reaction monitoring (MRM) by mass spectrometry.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: An oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group.
관련 반응
23건
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