5-メトキシ-4-メチル-1H-インドール

5-Methoxy-4-methylindole

HCID 3296242

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 302912-21-6
標準SMILES: COc1ccc2[nH]ccc2c1C
InChIKey: RISMXZVKSIWLMK-UHFFFAOYSA-N
分子式: C10H11NO
平均分子量: 161.2 g/mol
単同位体質量: 161.08406397

名称と識別子

優先名称: 5-Methoxy-4-methylindole
IUPAC: 5-methoxy-4-methyl-1H-indole
現地名: 5-メトキシ-4-メチル-1H-インドール
英語名: 5-METHOXY-4-METHYLINDOLE
分子式: C10H11NO
分子量: 161.2

名称と別名

5-Methoxy-4-methylindoleRefChem:536700623-623-55-methoxy-4-methyl-1H-indole302912-21-61H-Indole, 5-methoxy-4-methyl-MFCD018636154-Methyl-5-methoxyindole5-methoxy-4-methyl-indoleSCHEMBL1400405SCHEMBL1969418SCHEMBL9740551

名称をさらに表示

5-メトキシ-4-メチル-1H-インドール5-メトキシ-4-メチルインドール

5-Methoxy-4-Methylindole 98%DTXSID303911755-Methoxy-4-methylindole, 98%RISMXZVKSIWLMK-UHFFFAOYSA-NAKOS016014298AS-602525-methoxy-4-methyl-1H-indole - [AC80455]A12401

データベース識別子

CAS: 302912-21-6
PubChem CID: 3296242
DTXSID: DTXSID30391175
EC Number: 623-623-5
Nikkaji: J1.760.570D

物性

構造計算による物性

XLogP: 2.4
極性表面積: 25 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 76 · 76-79 °C (lit.)
沸点: 303.3 · 303.3±22.0 °C(Predicted)
比重(密度): 1.134 · 1.134±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 17.06 · 17.06±0.30(Predicted)
InChI: 1S/C10H11NO/c1-7-8-5-6-11-9(8)3-4-10(7)12-2/h3-6,11H,1-2H3
InChIKey: RISMXZVKSIWLMK-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]ccc2c1C

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 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

使用Reactant for preparation of β-carboline-1-carboxylic acids as inhibitors of mitogen activated protein kinase-activated protein kinase 2. Reactant for preparation of indolyl and isoquinolinyl anthranilates as PPARδ partial agonists 2

一般的な説明5-Methoxy-4-methylindole or 5-methoxy-4-methyl-1H-indole is a substituted 1H-indole. Its efficacy as a substrate for indigoid production has been evaluated.