3-(4-Hydroxyphenyl)propionic acid (HCID 10394)

概要

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.

名称と識別子

優先名称: 3-(4-Hydroxyphenyl)propionic acid
IUPAC: 3-(4-hydroxyphenyl)propanoic acid
現地名: 3-(4-ヒドロキシフェニル)プロピオン酸
英語名: 3-(4-Hydroxyphenyl)propionic acid
分子式: C9H10O3
分子量: 166.17

名称と別名

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

名称をさらに表示

3-(4-ヒドロキシフェニル)プロピオン酸3-(4-ヒドロキシフェニル)プロパン酸4-ヒドロキシヒドロけい皮酸p-ヒドロキシヒドロけい皮酸フロレト酸フロレチン酸p-ヒドロキシベンゼンプロパン酸4-ヒドロキシベンゼンプロピオン酸3-(p-ヒドロキシフェニル)プロピオン酸ヒドロ-p-クマリン酸4-ヒドロキシフェニルプロピオン酸4-ヒドロキシベンゼンプロパン酸3-(4ヒドロキシフェニル）プロピオン酸3‐(4‐ヒドロキシフェニル)プロピオン酸デスアミノチロシンHPPADesaminotyrosinep-hydroxyphenyl-propionic acid3-(para-Hydroxyphenyl)-propionic acidNSC 6559NSC 40949NSC 65596

Hydrocinnamic acid, p-hydroxy-Phloretinic acidbeta-(p-Hydroxyphenyl)propionic acid4-HYDROXYHYDROCINNAMIC ACID6QNC6P18SRDTXSID2075427NSC-40949CHEBI:32980

データベース識別子

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

物性

構造計算による物性

XLogP: 1.2
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 148

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesFusion temperature

LogP1.16

Melting Point129 °C

Physical DescriptionSolid

物理化学的性質

融点: 129 · 129-131 °C(lit.)
沸点: 254.38 °C · 254.38°C (rough estimate)
比重(密度): 1.1708 · 1.1708 (rough estimate)
屈折率: 1.5286 · 1.5286 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 4.74 · 4.74±0.10(Predicted)
外見: 粉末または顆粒
色: オフホワイトからベージュ
水溶解度: わずかに溶ける
BRN: 2209841 · 2209841
InChI: 1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
InChIKey: NMHMNPHRMNGLLB-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccc(O)cc1
LogP: 1.1 · 1.100 (est)
CAS データベース: 501 · 501-97-3(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Hydroxyphenylpropionic acid(501-97-3)
EPAの化学物質情報: 4 · Benzenepropanoic acid, 4-hydroxy- (501-97-3)

化学的性質

化学的特性Pale-Yellow Crystals

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

安全データ

wgk: 3
rtecs: MW5342000
毒性: LD50 intravenous in mouse: 1809mg/kg
hs_code: 29182990
risk_code: 36/37/38
化審法: (3)-3459
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

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

Tissue LocationsKidney

Cellular LocationsCytoplasm

応用分野

用途ペルオキシダーゼ活性測定用基質。有機合成原料。

使用3-(4-Hydroxyphenyl)propionic acid is uses as pharmaceutical intermediates,it is also used as a sensitive fluorogenic substrate for oxidases such as horseradish peroxidase.

調製方法

純化方法3-p-Hydroxyphenylpropionic acid (phloretic acid) [501-97-3] M 166.2, m 129-130o, 131 -1 3 3o, pKEst(1)~4.7, pKEst(2)~10.1. Crystallise phloretic acid from ether or H2O. [Beilstein 10 IV 631.]

上流・下流製品情報

下流製品

サプライヤー50 社

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]

補足説明

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

3-(4-ヒドロキシフェニル)プロピオン酸

基本情報

概要