1,5,6,7-テトラヒドロ-4H-インドール-4-オン

1,5,6,7-Tetrahydro-4H-indol-4-one

HCID 280229CAS 13754-86-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CCCc2[nH]ccc21
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
分子式: C8H9NO
平均分子量: 135.16 g/mol
単同位体質量: 135.06841391

名称と識別子

優先名称: 1,5,6,7-Tetrahydro-4H-indol-4-one
IUPAC: 1,5,6,7-tetrahydroindol-4-one
現地名: 1,5,6,7-テトラヒドロ-4H-インドール-4-オン
英語名: 1,5,6,7-Tetrahydro-4H-indol-4-one
分子式: C8H9NO
分子量: 135.16

名称と別名

13754-86-41,5,6,7-Tetrahydro-4H-indol-4-oneDTXSID40299633RefChem:417073DTXCID40250769604-023-26,7-dihydro-1H-indol-4(5H)-one1,5,6,7-tetrahydroindol-4-one4H-Indol-4-one, 1,5,6,7-tetrahydro-4,5,6,7-TETRAHYDRO-1H-INDOL-4-ONEMFCD000754384-Oxo-4,5,6,7-tetrahydroindole

名称をさらに表示

1,5,6,7-テトラヒドロ-4H-インドール-4-オン6,7-ジヒドロ-1H-インドール-4(5H)-オン4,5,6,7-テトラヒドロ-1H-インドール-4-オン4-オキソ-4,5,6,7-テトラヒドロインドール4,5,6,7-Tetrahydro-4-oxoindoleNSC 131681Tetrahydroindolone4-0xo-4,5,6,7-tetr1,5,6,7-Tetrahydro-4H<6,7-Dihydroindol-4(5H)-one4,5,6,7-Tetrahydro-4-indolone4-0xo-4,5,6,7-tetrahydroindole4-Oxo-1,5,6,7-tetrahydroindole

NSC-1316811,5,6,7-Tetrahydro-4-indoloneNSC131681pyrrolo[b]cyclohexanone1,5,6,7-TETRAHYDRO-INDOL-4-ONE5KUF22WH2HSCHEMBL627902SCHEMBL689700

データベース識別子

CAS: 13754-86-4
PubChem CID: 280229
DTXSID: DTXSID40299633
UNII: 5KUF22WH2H
EC Number: 604-023-2
Nikkaji: J26.060F

物性

構造計算による物性

XLogP: 0.8
極性表面積: 32.9 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: 10
形式電荷: 0
複雑度: 155

物理化学的性質

融点: 188 · 188-190 °C (lit.)
沸点: 311 ℃ · 311℃
比重(密度): 1.216 · 1.216
闪点: 150 ℃ · 150℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: powder to crystal
酸解離定数(Pka): 15.91 · 15.91±0.20(Predicted)
色: White to Light yellow to Light orange
InChI: InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: N1C2=C(C(=O)CCC2)C=C1
CAS データベース: 13754 · 13754-86-4(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 41 reports by companies from 4 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: 2914390090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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 · 3 件

用途有機合成原料。

使用1,5,6,7-Tetrahydro-4H-indol-4-one, is a versatile building block used for the synthesis of more complex pharmaceutical compounds. It can be used for the preparation of Psammopemmin A.

一般的な説明Iodination of 1,5,6,7-tetrahydro-4H-indol-4-one using 1-chloromethyl--4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tetra-fluoroborate) yields α-iodo derivative as the main product.