3-メチルオキシンドール

3-Methyloxindole

HCID 150923

基本情報

CAS: 1504-06-9
標準SMILES: CC1C(=O)Nc2ccccc21
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
分子式: C9H9NO
平均分子量: 147.17 g/mol

概要

3-methyloxindole is a member of the class of oxindoles that is oxindole (1,3-dihydro-2H-indol-2-one) in which one of the hydrogens at position 3 has been replaced by a methyl group. It is a member of oxindoles and a methylindole.

名称と識別子

優先名称: 3-Methyloxindole
IUPAC: 3-methyl-1,3-dihydroindol-2-one
現地名: 3-メチルオキシンドール
英語名: 3-METHYLOXINDOLE
分子式: C9H9NO
分子量: 147.17

名称と別名

3-Methyloxindole1504-06-93-methyl-1,3-dihydroindol-2-one3-Methyl-2-indolinone2H-Indol-2-one, 1,3-dihydro-3-methyl-1,3-dihydro-3-methyl-2H-Indol-2-one3-methyl-1,3-dihydro-2H-indol-2-oneM6O509COF9CHEBI:17397J70.978FC02366RefChem:503666

名称をさらに表示

3-メチルオキシンドール3-メチルオキシインドール3-メチル-2,3-ジヒドロ-1H-インドール2-オン3-Methyloxyindole3-METHYLOXINDOLE 96%3-METHYLOXINDOLE 963-Methyl-indol-2-one3-Methylhydroxyindole3-Methyl-d3-2-oxindole

3-Methylindolin-2-one3-Methyl-2-oxindole3-methyl-2,3-dihydro-1H-indol-2-oneMFCD040373703-methyl-1,3-dihydro-indol-2-one3-Methyl-3H-indol-2-ol3-METHYL-1H-INDOL-2(3H)-ONESCHEMBL260994

データベース識別子

CAS: 1504-06-9
PubChem CID: 150923
DTXSID: DTXSID30933933
ChEBI: CHEBI:17397
UNII: M6O509COF9
EC Number: 963-749-0
Nikkaji: J70.978F

物性

構造計算による物性

XLogP: 1.3
極性表面積: 29.1 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: 0
重原子数: 11
形式電荷: 0
複雑度: 178

実験および物理化学的性質

Collision Cross Section · 2 件

130.4 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

130.8 Å² [M+H]+

物理化学的性質

融点: 117 · 117-121 °C(lit.)
沸点: 279.3 · 279.3±29.0 °C(Predicted)
比重(密度): 1.123 · 1.123±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 14.81 · 14.81±0.40(Predicted)
色: Light Beige to Beige
水溶解度: 水に不溶。
InChI: 1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C(=O)Nc2ccccc12
CAS データベース: 1504 · 1504-06-9

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2933790090
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明3-Methyl-2-oxindole (MOI) is a 3-substituted-2-oxindole. It is reported to be formed during the oxidation of indole-3-acetic acid in the presence of FeII under aerobic conditions. MOI undergoes asymmetric anti-Mannich-type reaction with N-tosyl aryl aldimines in the presence of alkaloid cinchona derivatives to form anti-3,3-disubsituted 2-oxindole derivatives. It also undergoes asymmetric hydroxyamination with nitrosoarenes to form N-nitroso aldol products.