4-Hydroxyphenylpyruvic Acid (HCID 979)

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
PubChem CID: 979
DTXSID: DTXSID80166017
ChEMBL: CHEMBL607712
ChEBI: CHEBI:15999
UNII: 0YP1694WNQ
EC Number: 205-852-9
Nikkaji: J101.877I

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 74.6 Å²
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 · 2건

145.75 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

147.1 Å² [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
수용성: 약간 용해됨
BRN: 2691632 · 2691632
안정성: 흡습성
InChI: 1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
SMILES: OC(=O)C(=O)Cc1ccc(O)cc1
NIST: 4 · Benzenepropanoic acid, 4-hydroxy-«alpha»-oxo-(156-39-8)

화학적 성질

grey to orange-brown 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: 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 · 2건

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.