5-Chloroindole (HCID 87110)

概要

a positive allosteric modulator of the 5-HT3 receptor

名称と識別子

優先名称: 5-Chloroindole
IUPAC: 5-chloro-1H-indole
現地名: 5-クロロインドール
英語名: 5-Chloroindole
分子式: C8H6ClN
分子量: 151.59

名称と別名

5-Chloroindole17422-32-15-Chloro-1H-indole1H-Indole, 5-chloro-FMJ30GB9J6NSC-89562DTXSID10169793RefChem:534964DTXCID1092284241-448-9MFCD000056723fue

名称をさらに表示

5-クロロインドール5-クロロ-1H-インドール5‐クロロインドール5-クロロインドール, 98%oroindoLChloroIndole6-Chloroindole99%5-CHLOROINDOLE99%5-Chloroindole 98%5-Chloroindole >5-Chloroindole ,98%1H-Indole,5-chloro-

Indole, 5-chloro-NSC 89562CHEMBL555013BBL037749STK503692AKOS000266642AB00485CG-0504

データベース識別子

CAS: 17422-32-1
PubChem CID: 87110
DTXSID: DTXSID10169793
ChEMBL: CHEMBL555013
UNII: FMJ30GB9J6
EC Number: 241-448-9
Nikkaji: J283F

物性

構造計算による物性

XLogP: 2.9
極性表面積: 15.8 Å²
水素結合供与体数: 1
水素結合受容体数: 0
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 126

実験および物理化学的性質

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

物理化学的性質

融点: 69 · 69-71 °C (lit.)
沸点: 130 °C · 130 °C / 0.4mmHg
比重(密度): 1.1976 · 1.1976 (rough estimate)
屈折率: 1.5437 · 1.5437 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: アルコールに可溶。
外見: 結晶性粉末
酸解離定数(Pka): 16.09 · 16.09±0.30(Predicted)
色: 白色～やや灰緑色
BRN: 2651 · 2651
InChI: InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
InChIKey: MYTGFBZJLDLWQG-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Cl)C=C2)C=C1
CAS データベース: 17422 · 17422-32-1(CAS DataBase Reference)

化学的性質

化学的特性White to slightly greyish-green crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 8 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 CategoriesAcute Tox. 4 (16.7%)

安全データ

F: 10
wgk: 3
ridadr: 2811
hs_code: 29339990
risk_code: 36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 22-24/25-36-26-37/39
hazard_class: IRRITANT
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5-Chloroindole is a halo-substituted indole used in the preparation of neurologically active compounds such as atypical antipsychotic agents. 5-Chloroindole has been shown to depress serotonin levels in the brainstem and telencephalon.

一般的な説明5-Chloroindole is a 5-substituted indole. It undergoes electropolymerization to form a redox-active film consisting of a cyclic trimer and chains of linked cyclic trimer (polymer). It is a potential positive allosteric modulator (PAM) of the 5-HT3 receptor. It has been reported as strong inhibitor of the copper dissolution in acidic sodium chloride solution. It has been tested as corrosion inhibitor of mild steel in 1N deaerated sulphuric acid. Synthesis of 5-chloroindole, via nitration of indoline has been described.

調製方法 · 1 件

純化方法It is distilled at high vacuum and recrystallises from pet ether (b 40-60o) or (b 80-100o) as glistening plates. The picrate has m 147o (146.5-147.5o)(from *C6H6). [Rydon & Tweddle J Chem Soc 3499 1955, Sugasawa J Org Chem 44 578 1979, Beilstein 20/4 V 34.]