5-メトキシ-2-メチルインドール

5-Methoxy-2-methylindole

HCID 70642CAS 1076-74-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc2[nH]c(C)cc2c1
InChIKey: VSWGLJOQFUMFOQ-UHFFFAOYSA-N
分子式: C10H11NO
平均分子量: 161.2 g/mol
単同位体質量: 161.08406397

概要

5-Methoxy-2-methyl-1H-indole is a member of indoles.

名称と識別子

優先名称: 5-Methoxy-2-methylindole
IUPAC: 5-methoxy-2-methyl-1H-indole
現地名: 5-メトキシ-2-メチルインドール
英語名: 5-METHOXY-2-METHYLINDOLE
分子式: C10H11NO
分子量: 161.2

名称と別名

5-Methoxy-2-methylindole1076-74-0EINECS 214-066-5nsc 63817DTXSID20148115RefChem:536657DTXCID5070606214-066-55-Methoxy-2-methyl-1H-indole2-Methyl-5-methoxyindole1H-Indole, 5-methoxy-2-methyl-MFCD00005620

名称をさらに表示

5-メトキシ-2-メチルインドール5-メトキシ-2-メチル-1H-インドール2-メチル-5-メトキシ-1H-インドール5‐メトキシ‐2‐メチルインドールAKOS JY20826265-Methoxy-2-methyindole5-Methoxy-2-methylindole>5-Methoxy-2-methylindole 99%5-Methoxy-2-methylindole, 99+%

Indole, 5-methoxy-2-methyl-NSC638175-methoxy-2-methyl-indoleCHEMBL4850447NSC-63817AKOS004116677NCGC00188230-02AC-23427

データベース識別子

CAS: 1076-74-0
PubChem CID: 70642
DTXSID: DTXSID20148115
ChEMBL: CHEMBL4850447
ChEBI: CHEBI:194945
EC Number: 214-066-5
Nikkaji: J113.030G

物性

構造計算による物性

XLogP: 2
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: 86 · 86-88 °C (lit.)
沸点: 145 °C · 145 °C / 1.5mmHg
比重(密度): 1.084 · 1.0840 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: メタノールに可溶（微濁）
外見: 結晶性粉末または結晶
酸解離定数(Pka): 17.28 · 17.28±0.30(Predicted)
色: ホワイトからライトベージュ
InChI: InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3
InChIKey: VSWGLJOQFUMFOQ-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C=C2)C=C1C
CAS データベース: 1076 · 1076-74-0(CAS DataBase Reference)

化学的性質

化学的特性white to light beige crystalline powder or

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 2 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
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明5-methoxy-2-methylindole is a useful organic raw material. It can be used as the reactant in the preparation of indolylquinoxalines by condensation reactions, in preparation of alkylindoles via Ir-catalyzed reductive alkylation, in arylation reactions in the presence of a palladium acetate catalyst, in enantioselective Friedel-Crafts alkylation, as well as in stereo selective synthesis of cyclopentaindolones via stereoselective [3+2] cyclopentannulation. It is also employed in inhibiting the chlorinating activity of myeloperoxidase (MPO) and in the metabolic synthesis of acrylacetic acid anti-inflammatory synthesis.

使用An indole derivative shown to be an effective inhibitor of the chlorinating activity of myeloperoxidase (MPO). Used in the metabolic synthesis of arylacetic acid antiinflammatory synthesis.