2-メチル-1H-インドール-3-酢酸エチル

Ethyl 2-methyl-3-indoleacetate

HCID 324307

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 21909-49-9
標準SMILES: CCOC(=O)Cc1c(C)[nH]c2ccccc12
InChIKey: SLEXJGHKKHQSDC-UHFFFAOYSA-N
分子式: C13H15NO2
平均分子量: 217.26 g/mol
単同位体質量: 217.11027872

名称と識別子

優先名称: Ethyl 2-methyl-3-indoleacetate
IUPAC: ethyl 2-(2-methyl-1H-indol-3-yl)acetate
現地名: 2-メチル-1H-インドール-3-酢酸エチル
英語名: Ethyl 2-methyl-3-indoleacetate
分子式: C13H15NO2
分子量: 217.26

名称と別名

Ethyl 2-methyl-3-indoleacetateDTXSID20314853RefChem:594464DTXCID60265976621-912-021909-49-9ethyl 2-(2-methyl-1H-indol-3-yl)acetateMFCD02093647Ethyl 2-Methyl-1H-indole-3-acetate1H-Indole-3-aceticacid, 2-methyl-, ethyl esterEthyl 2-methylindole-3-acetate1H-Indole-3-aceticacid,2-methyl-,ethyl ester

名称をさらに表示

2-メチル-1H-インドール-3-酢酸エチルエチル 2-(2-メチル-1H-インドール-3-イル)アセタートEthyl 2-methylindoleacetateEthyl 2-methyl-3-indoleacetate 98%2-(2-methyl-2-indolyl)acetic acid ethyl ester1H-Indole-3-acetic acid, 2-Methyl-, ethyl ester

E75819NSC 289352(2-MethylNSC289352ethyl (2-methyl-1H-indol-3-yl)acetateSCHEMBL1165573SCHEMBL27490601SCHEMBL31487317

データベース識別子

CAS: 21909-49-9
PubChem CID: 324307
DTXSID: DTXSID20314853
EC Number: 621-912-0
Nikkaji: J888.201K

物性

構造計算による物性

XLogP: 2.6
極性表面積: 42.1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 16
形式電荷: 0
複雑度: 254

物理化学的性質

融点: 95 °C · 95 °C(Solv: ethyl ether (60-29-7))
沸点: 195 · 195-196 °C/3.5 mmHg (lit.)
比重(密度): 1.11 g/mL · 1.11 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.571(lit.)
闪点: 230 °F · >230 °F
酸解離定数(Pka): 17.27 · 17.27±0.30(Predicted)
InChI: 1S/C13H15NO2/c1-3-16-13(15)8-11-9(2)14-12-7-5-4-6-10(11)12/h4-7,14H,3,8H2,1-2H3
InChIKey: SLEXJGHKKHQSDC-UHFFFAOYSA-N
SMILES: CCOC(=O)Cc1c(C)[nH]c2ccccc12

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 (100%): 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 39 reports by companies from 2 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 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用• ;Reactant for preparation of hydroxamate derivatives as HDAC inhibitor with anticancer activity1• ;Reactant for stereoselective preparation of AG-041R, as a Potent Gastrin/CCK-B Receptor Antagonist2

一般的な説明Ethyl 2-methyl-3-indoleacetate, also known as ethyl 2-(2-methyl-1H-indol-3-yl)acetate, is a substituted 1H-indole.

上流・下流製品情報

下流製品

2-メチルインドール-3-酢酸

サプライヤー16 社

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

化合物ノート

読み込み中…