2-(3,5-ジヒドロキシフェニル)酢酸メチル

Methyl 3,5-dihydroxyphenylacetate

HCID 579787CAS 4724-10-1

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)Cc1cc(O)cc(O)c1
InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N
分子式: C9H10O4
平均分子量: 182.17 g/mol
単同位体質量: 182.0579088

名称と識別子

優先名称: Methyl 3,5-dihydroxyphenylacetate
IUPAC: methyl 2-(3,5-dihydroxyphenyl)acetate
現地名: 2-(3,5-ジヒドロキシフェニル)酢酸メチル
英語名: Methyl 3,5-dihydroxyphenylacetate
分子式: C9H10O4
分子量: 182.17

名称と別名

Methyl 3,5-dihydroxyphenylacetate4724-10-1DTXSID20342212RefChem:814675DTXCID40293292627-596-0methyl 2-(3,5-dihydroxyphenyl)acetateMethyl (3,5-dihydroxyphenyl)acetateMFCD00091620Methyl 2-(3,5-Dihydroxyphenyl)ethanoate3,5-dihydroxyphenylacetic acid methyl estermethyl(3,5-dihydroxyphenyl)acetate

名称をさらに表示

2-(3,5-ジヒドロキシフェニル)酢酸メチル3,5-ジヒドロキシフェニル酢酸メチルMethyl 3,5-dihyroxyphenylacetateMethyl 3,5-dihydroxyphenylacetate 97%3,5-Dihdyroxyphenylacetic acid methyl ester

Methyl 3,5-dihydroxyphenylacetate, 97%methyl[3,5-dihydroxyphenyl]acetatebenzeneacetic acid, 3,5-dihydroxy-, methyl esterMethyl (3,5-dihydroxyphenyl)acetate #3,5-dihydroxyphenyl acetic acid methyl estermethyl [3,5-dihydroxyphenyl]acetateXQI3,5-Dihydroxyphenylacetic acid, methyl ester

データベース識別子

CAS: 4724-10-1
PubChem CID: 579787
DTXSID: DTXSID20342212
ChEMBL: CHEMBL540934
EC Number: 627-596-0
Nikkaji: J1.283.887E

物性

構造計算による物性

XLogP: 1
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: 170

物理化学的性質

融点: 109 · 109-112 °C (lit.)
沸点: 333.3 · 333.3±11.0 °C(Predicted)
比重(密度): 1.309 · 1.309±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 9.13 · 9.13±0.11(Predicted)
InChI: 1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3
InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N
SMILES: COC(=O)Cc1cc(O)cc(O)c1
CAS データベース: 4724 · 4724-10-1(CAS DataBase Reference)

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 39 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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Methyl (3,5-Dihydroxyphenyl)acetate is a reagent in the synthesis of the fungal metabolites cytosporones A, C, J, K, and N .

一般的な説明Methyl 3,5-dihydroxyphenylacetate is a phenylacetic acid derivative. It is a known metabolite of Curvularia Siddiqui. It has been extracted from the culture mycelia of Curvularia lunata supported on culture medium (consisting of yeast, malt extract and glucose).