3-ヒドロキシ-4-メトキシフェニル酢酸

3-Hydroxy-4-methoxybenzeneacetic acid

HCID 160562

基本情報

CAS: 1131-94-8
標準SMILES: COc1ccc(CC(=O)O)cc1O
InChIKey: BWXLCOBSWMQCGP-UHFFFAOYSA-N
分子式: C9H10O4
平均分子量: 182.17 g/mol
単同位体質量: 182.0579088

概要

Isohomovanillic acid is a member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has a role as a metabolite. It is a member of phenylacetic acids, a member of phenols and an aromatic ether. It is functionally related to a (3,4-dihydroxyphenyl)acetic acid.

名称と識別子

優先名称: 3-Hydroxy-4-methoxybenzeneacetic acid
IUPAC: 2-(3-hydroxy-4-methoxyphenyl)acetic acid
現地名: 3-ヒドロキシ-4-メトキシフェニル酢酸
英語名: 3-Hydroxy-4-methoxyphenylacetic acid
分子式: C9H10O4
分子量: 182.17

名称と別名

1131-94-8Isohomovanillic acid4-Methoxy-3-hydroxyphenylacetic acidHomo-iso-vanillic acid3-Hydroxy-4-methoxybenzeneacetic acidCHEBI:70818DTXSID10150287RefChem:149425DTXCID00727782-(3-hydroxy-4-methoxyphenyl)acetic acid3-Hydroxy-4-methoxyphenylacetic acidHomoisovanillic acid

名称をさらに表示

3-ヒドロキシ-4-メトキシフェニル酢酸ホモイソバニリン酸isohomovanillicaci3-Hydroxy-4-methoxyphenyL3-Hydroxy-4-methoxyphenylaceticAcid>3-Hydroxy-4-methoxyphenylacetic acid 97%

(3-hydroxy-4-methoxyphenyl)acetic acidMFCD000168292-(3-hydroxy-4-methoxyphenyl) acetic acid3-Hydroxy-4-methoxyphenylacetic acid;iso-HVA;Homoisovanillic acidBenzeneacetic acid, 3-hydroxy-4-methoxy-HomoisovanillateIsohomovanillate2-(3-hydroxy-4-methoxy-phenyl)acetic acid

データベース識別子

CAS: 1131-94-8
PubChem CID: 160562
DTXSID: DTXSID10150287
ChEMBL: CHEMBL1299652
ChEBI: CHEBI:70818
EC Number: 670-463-7
Nikkaji: J1.169.302D

物性

構造計算による物性

XLogP: 0.6
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: 3
重原子数: 13
形式電荷: 0
複雑度: 180

実験および物理化学的性質

Physical DescriptionSolid

物理化学的性質

融点: 127 · 127-132 °C
沸点: 371.3 · 371.3±27.0 °C(Predicted)
比重(密度): 1.307 · 1.307±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 4.36 · 4.36±0.10(Predicted)
色: ペールベージュ
InChI: 1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)
InChIKey: BWXLCOBSWMQCGP-UHFFFAOYSA-N
SMILES: COc1ccc(CC(O)=O)cc1O
CAS データベース: 1131 · 1131-94-8(CAS DataBase Reference)

化学的性質

化学的特性Pale Beige Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95.1%): 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 41 reports by companies from 4 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 (95.1%)

安全データ

wgk: 3
hs_code: 29189900
risk_code: 22-36/37/38
hazard_code: Xi,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

Cellular LocationsCytoplasm

応用分野 · 1 件

使用3-Hydroxy-4-methoxyphenylacetic acid is a 4-O-methylated metabolite of catechol amines in man. 3-Hydroxy-4-methoxyphenylacetic acid is also a metabolite of 3,4-dihydroxyphenylalanine (DOPA) analogues as well as a metabolite of Hydroxytyrosol (H977000).