6-メトキシサリチル酸

2-Hydroxy-6-methoxybenzoic acid

HCID 591524

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3147-64-6
標準SMILES: COc1cccc(O)c1C(=O)O
InChIKey: AAUQLHHARJUJEH-UHFFFAOYSA-N
分子式: C8H8O4
平均分子量: 168.15 g/mol
単同位体質量: 168.04225873

名称と識別子

優先名称: 2-Hydroxy-6-methoxybenzoic acid
IUPAC: 2-hydroxy-6-methoxybenzoic acid
現地名: 6-メトキシサリチル酸
英語名: 6-Methoxysalicylic acid
分子式: C8H8O4
分子量: 168.15

名称と別名

2-Hydroxy-6-methoxybenzoic acid3147-64-6DTXSID60343682RefChem:473315DTXCID90294759626-007-4824-894-46-Methoxysalicylic acidMFCD00674090Benzoic acid, 2-hydroxy-6-methoxy-6-MethoxysalicylsaureSCHEMBL973470

名称をさらに表示

6-メトキシサリチル酸2-ヒドロキシ-6-メトキシ安息香酸6-ヒドロキシ-2-メトキシ安息香酸6-ヒドロキシ-o-アニス酸6-メトキシサリチル酸, 98%jyjbjs6-MethoxysalicilicRARECHEM AL BE 15016-MethoxysalicylicAcid>6-Methoxysalicylic acid 98%6-Hydroxy-2-methoxybenzoic acid

PD054432SY047059M1941EN300-182671O108002-Hydroxy-6-methoxybenzenecarboxylic Acid;6-Hydroxy-o-anisic AcidAMY18254

データベース識別子

CAS: 3147-64-6
PubChem CID: 591524
DTXSID: DTXSID60343682
ChEMBL: CHEMBL3093473
ChEBI: CHEBI:169986
EC Number: 626-007-4
Nikkaji: J141.666I

物性

構造計算による物性

XLogP: 0.9
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: 2
重原子数: 12
形式電荷: 0
複雑度: 168

物理化学的性質

融点: 134 · 134-138
沸点: 330.4 · 330.4±27.0 °C(Predicted)
比重(密度): 1.351 · 1.351±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 2.98 · 2.98±0.25(Predicted)
外見: 粉
色: 白い
InChI: InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey: AAUQLHHARJUJEH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(OC)C=CC=C1O
CAS データベース: 3147 · 3147-64-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
hs_code: 29189900
risk_code: 36/37/38-20/21/22
化審法: (3)-1654
hazard_code: Xi,Xn
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用6-Methoxysalicylic acid has been used to fabricate a dummy template molecule required for the preparation of dummy molecularly imprinted polymers (DMIPs). These polymers are useful for the simultaneous selective removal and enrichment of ginkgolic acids (GAs) during the processing of Ginkgo biloba leaves. It may be employed as internal standard for the determination of acetylsalicylic acid (aspirin, ASA) and its major metabolite, salicylic acid (SA), in animal plasma by LC/MS/MS.

一般的な説明6-Methoxysalicylic acid has been reported to exhibit significant analgesic effects.