3-(4-하이드록시페닐)프로피온산

3-(4-Hydroxyphenyl)propionic acid

HCID 10394CAS 501-97-3
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
O=C(O)CCc1ccc(O)cc1
InChIKey
NMHMNPHRMNGLLB-UHFFFAOYSA-N
분자식
C9H10O3
평균 분자량
166.17 g/mol
단동위원소 질량
166.06299418

개요

Phloretic acid is a hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has a role as a plant metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a phloretate.

이름 및 식별자

우선 이름
3-(4-Hydroxyphenyl)propionic acid
IUPAC
3-(4-hydroxyphenyl)propanoic acid
현지명
3-(4-하이드록시페닐)프로피온산
영어명
3-(4-Hydroxyphenyl)propionic acid
분자식
C9H10O3
분자량
166.17

이름 및 동의어

3-(4-Hydroxyphenyl)propionic acid501-97-3Phloretic acid3-(4-Hydroxyphenyl)propanoic acidHydro-p-coumaric acidDihydro-p-coumaric acidBenzenepropanoic acid, 4-hydroxy-4-Hydroxyphenylpropionic acidp-Hydroxyhydrocinnamic acid3-(p-Hydroxyphenyl)propionic acid4-Hydroxybenzenepropanoic acidp-Hydroxyphenylpropionic acid
이름 더 보기
3-(4-하이드록시페닐)프로피온산HPPADesaminotyrosinep-hydroxyphenyl-propionic acid3-(para-Hydroxyphenyl)-propionic acidNSC 6559NSC 40949NSC 65596
Hydrocinnamic acid, p-hydroxy-Phloretinic acidbeta-(p-Hydroxyphenyl)propionic acid4-HYDROXYHYDROCINNAMIC ACID6QNC6P18SRDTXSID2075427NSC-40949CHEBI:32980

데이터베이스 식별자

CAS
501-97-3
PubChem CID
10394
DTXSID
DTXSID2075427
ChEMBL
CHEMBL1172560
ChEBI
CHEBI:32980
UNII
6QNC6P18SR
EC Number
207-931-3
Nikkaji
J1.565B

물성

구조 계산 물성

XLogP
1.2
극성 표면적
57.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
12

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesFusion temperature
LogP1.16
Melting Point129 °C
Physical DescriptionSolid

물리화학적 성질

녹는점
129 · 129-131 °C(lit.)
끓는 점
254.38 °C · 254.38°C (rough estimate)
밀도
1.1708 · 1.1708 (rough estimate)
굴절률
1.5286 · 1.5286 (estimate)
저장 조건
Inert atmosphere,Room Temperature
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)

화학적 성질

Pale-Yellow Crystals

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 148 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzenepropanoic acid, 4-hydroxy-

Benzenepropanoic acid, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk
3
rtecs
MW5342000
독성
LD50 intravenous in mouse: 1809mg/kg
HS 번호
29182990
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

약리 정보

Metabolism/Metabolites4-hydroxy- 4-Hydroxyphenylpropionic acid is a known human metabolite of 3,4-dihydroxyphenylpropionic acid.
Tissue LocationsKidney
Cellular LocationsCytoplasm

응용 분야

용도3-(4-Hydroxyphenyl)propionic acid is uses as pharmaceutical intermediates,it is also used as a sensitive fluorogenic substrate for oxidases such as horseradish peroxidase.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

추가 설명

정의ChEBI: A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position.

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