3-(4-ヒドロキシ-3-メトキシフェニル)プロピオン酸

Dihydroferulic Acid

HCID 14340CAS 1135-23-5

基本情報

標準SMILES: COc1cc(CCC(=O)O)ccc1O
InChIKey: BOLQJTPHPSDZHR-UHFFFAOYSA-N
分子式: C10H12O4
平均分子量: 196.2 g/mol
単同位体質量: 196.07355886

概要

Dihydroferulic acid is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has a role as an antioxidant, a mouse metabolite, a plant metabolite and a human xenobiotic metabolite. It is a member of guaiacols, a monocarboxylic acid and a phenylpropanoid. It is functionally related to a propionic acid. It is a conjugate acid of a dihydroferulate.

名称と識別子

優先名称: Dihydroferulic Acid
IUPAC: 3-(4-hydroxy-3-methoxyphenyl)propanoic acid
現地名: 3-(4-ヒドロキシ-3-メトキシフェニル)プロピオン酸
英語名: 3-(4-Hydroxy-3-methoxyphenyl)propionic acid
分子式: C10H12O4
分子量: 196.2

名称と別名

1135-23-5dihydroferulic acid3-(4-Hydroxy-3-methoxyphenyl)propanoic acid3-(4-Hydroxy-3-methoxyphenyl)propionic acidDihydroconiferylic acidBenzenepropanoic acid, 4-hydroxy-3-methoxy-O01RNC700M3-(4-hydroxy-3-methoxy-phenyl)propanoic acidCHEBI:86612DTXSID90150427RefChem:133817DTXCID2072918

名称をさらに表示

3-(4-ヒドロキシ-3-メトキシフェニル)プロピオン酸3-メトキシ-4-ヒドロキシベンゼンプロパン酸3-メトキシ-4-ヒドロキシベンゼンプロピオン酸3-(4-ヒドロキシ-3-メトキシフェニル)プロパン酸4-ヒドロキシ-3-メトキシベンゼンプロパン酸3-(3-メトキシ-4-ヒドロキシフェニル)プロピオン酸ジヒドロフェルラ酸ヒドロフェルラ酸3-(3-メトキシ-4-ヒドロキシフェニル)プロパン酸Shorbic Acid3-METHOXY-4-HYDROXYHYDROCINNAMIC ACID3-(3-METHOXY-4-HYDROXYPHENYL)-PROPIONIC ACIDBETA-(4-HYDROXY-3-METHOXYPHENYL)PROPIONIC ACIDHYDROFERULIC ACID(RG)Ferulic Acid Impurity 1

214-489-5Hydroferulic acid3-(4-Hydroxymethyl)propionic acidMFCD00016558Dihydro Ferulic Acid4-Hydroxy-3-methoxy-benzenepropanoic acid3-METHOXYPHLORETIC ACID.beta.-(4-Hydroxy-3-methoxyphenyl)propionic acid

データベース識別子

CAS: 1135-23-5
PubChem CID: 14340
DTXSID: DTXSID90150427
ChEMBL: CHEMBL387842
ChEBI: CHEBI:86612
UNII: O01RNC700M
EC Number: 214-489-5
Nikkaji: J203.383F

物性

構造計算による物性

XLogP: 0.7
極性表面積: 66.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 193

物理化学的性質

融点: 87 · 87-93 °C
沸点: 120 · 120-130 °C(Press: 0.5 Torr)
比重(密度): 1.259 · 1.259±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
溶解性: ジメチルスルホキシド、メタノールに可溶。
酸解離定数(Pka): 4.73 · 4.73±0.10(Predicted)
外見: powder to crystal
色: White to Light yellow
BRN: 2110370 · 2110370
InChI: InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
InChIKey: BOLQJTPHPSDZHR-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C(O)C(OC)=C1
LogP: 0.81 · 0.810 (est)
CAS データベース: 1135 · 1135-23-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 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

Hazard Classes and CategoriesAcute Tox. 4 (86.7%)

安全データ

wgk: 2
hs_code: 29189900
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/MetabolitesDihydroferulic acid has known human metabolites that include 3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid.

応用分野

使用3-(4-Hydroxy-3-methoxyphenyl)propionic acid (hydroferulic acid) was used to inhibit prostaglandin E(2) production.

上流・下流製品情報

上流原料

4-ヒドロキシ-3-メトキシベンゼンプロパン酸エチル 3-メトキシ-4-ヒドロキシベンゼンアクリル酸活性炭素メタノールパラジウム水素

下流製品

テトラヒドロジフェルロイルメタン

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補足説明

定義ChEBI: A monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group.