(3,4-Dimethoxyphenyl)acetic acid (HCID 7139)

名称と識別子

優先名称: (3,4-Dimethoxyphenyl)acetic acid
IUPAC: 2-(3,4-dimethoxyphenyl)acetic acid
現地名: ホモベラトル酸
英語名: (3,4-Dimethoxyphenyl)acetic acid
分子式: C10H12O4
分子量: 196.2

名称と別名

93-40-3Homoveratric acid3,4-Dimethoxyphenylacetic acid2-(3,4-dimethoxyphenyl)acetic acid(3,4-DIMETHOXYPHENYL)ACETIC ACIDBenzeneacetic acid, 3,4-dimethoxy-3,4-Dimethoxybenzeneacetic acidYY50GIT3C7NSC-2753NSC-27897DTXSID5059086CHEBI:86655

名称をさらに表示

ホモベラトル酸2-(3,4-ジメトキシフェニル)酢酸(3,4-ジメトキシフェニル)酢酸3,4-ジメトキシフェニル酢酸ホモベラトルム酸3,4-ジメトキシベンゼン酢酸(3,4-ジメトキシフェニル)酢酸ホモベラトルム酸(3,4‐ジメトキシフェニル)酢酸Homoveratrumic acidNSC 2753NSC 27897AKOS 90105Ivabradin-3ASISCHEM P20560AKOS BBS-00003748

RefChem:788470DTXCID6048836202-244-5(3,4-Dimethoxyphenyl) Acetic Acid3,4-Dimethoxyphenyl acetic acid(3,4-Dimethoxy-phenyl)-acetic acidAcetic acid, (3,4-dimethoxyphenyl)-MFCD00004335

データベース識別子

CAS: 93-40-3
PubChem CID: 7139
DTXSID: DTXSID5059086
ChEBI: CHEBI:86655
UNII: YY50GIT3C7
EC Number: 202-244-5
Nikkaji: J46.682D

物性

構造計算による物性

XLogP: 1
極性表面積: 55.8 Å²
水素結合供与体数: 1
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

実験および物理化学的性質

Melting Point96 °C

Physical DescriptionSolid

物理化学的性質

融点: 96 · 96-98 °C (lit.)
沸点: 293.08 °C · 293.08°C (rough estimate)
比重(密度): 1.2166 · 1.2166 (rough estimate)
屈折率: 1.543 · 1.5430 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 1 · pK1:4.333 (25°C)
外見: 粉
色: 白からベージュ
水溶解度: 溶ける
BRN: 1110282 · 1110282
InChI: 1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey: WUAXWQRULBZETB-UHFFFAOYSA-N
SMILES: COc1ccc(CC(O)=O)cc1OC
LogP: 1.242 · 1.242
CAS データベース: 93 · 93-40-3(CAS DataBase Reference)
NISTの化学物質情報: 3 · Acetic acid, 3,4-dimethoxyphenyl-(93-40-3)
EPAの化学物質情報: 3 · Benzeneacetic acid, 3,4-dimethoxy- (93-40-3)

化学的性質

化学的特性white to beige powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 7.8% (4 of 51) of reports.

Warning

H315 (15.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (92.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 4 of 51 reports by companies.；There are 6 notifications provided by 47 of 51 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/17872

3,4-Dimethoxyphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (15.7%)；Eye Irrit. 2 (92.2%)；STOT SE 3 (90.2%)

法規制情報

Regulatory Information · 2 件

Status: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/17872

3,4-Dimethoxyphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
rtecs: AH0675000
hs_code: 29189090
risk_code: 36/37/38-22-36/37
化審法: (3)-1773
hazard_code: Xn,Xi
safety_code: 22-24/25-36/37-26-37/39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing InformationBenzeneacetic acid, 3,4-dimethoxy-: ACTIVE

応用分野

用途有機合成原料。

使用Homoveratric Acid is a dopamine metabolite that inhibits brain mitochondrial respiration via monoamine oxidase/H2O2-dependent or non-dependent pathway.

調製方法

純化方法Crystallise homoveratric acid from H2O or *C6H6/ligroin. The amide has m 142o (from H2O). [Beilstein 10 H 409, 10 I 197, 10 II 268, 10 III 1459, 10 IV 1509.]

上流・下流製品情報

上流原料

馬尿酸酢酸ナトリウム無水酢酸オキシドールベンゼン 3,4-ジメトキシベンズアルデヒド塩酸水酸化ナトリウム硫酸マグネシウム (無水)炭酸ナトリウム

下流製品

2-(3,4-ジヒドロキシフェニル)エチルアルコールノルラウダノシン塩酸塩 7,8-ジメトキシ-1H-ベンゾ[d]アゼピン-2(3H)-オン 3,4-ジメトキシベンゼン酢酸エチル 3-(3,4-ジメトキシフェニル)-7-ヒドロキシ-2H-クロメン-2-オン

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]

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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]

INTATRADE GmbH+49 3493/605464 · [email protected]

ホモベラトル酸

基本情報