CAS 5192-03-0 5-Aminoindole (HCID 78867)

概要

1H-indol-5-amine is an indolamine carrying an amino group at position 5.

名称と識別子

優先名称: 5-Aminoindole
IUPAC: 1H-indol-5-amine
現地名: 5-アミノインドール
英語名: 5-Aminoindole
分子式: C8H8N2
分子量: 132.16

名称と別名

5-Aminoindole1H-Indol-5-amine5192-03-0Q732PG0Y16NSC-61452DTXSID5063734CHEBI:33067RefChem:101993DTXCID4041103225-977-2Indol-5-ylamineIndole, 5-amino-

名称をさらに表示

5-アミノインドール1H-インドール-5-アミン5-アミノ-1H-インドール5‐アミノインドールindolin-5-amineNSC 61452AKOS 911485-INDOLYLAMINEINDOLE-5-AMINE

MFCD000056791H-indol-5-ylamine5-AMINO-1H-INDOLEindole-5-ylamine5-Indolamine5 -aminoindole5-amino indole5-amino-indole

データベース識別子

CAS: 5192-03-0
PubChem CID: 78867
DTXSID: DTXSID5063734
ChEMBL: CHEMBL325916
ChEBI: CHEBI:33067
UNII: Q732PG0Y16
EC Number: 225-977-2
Nikkaji: J80.971C

物性

構造計算による物性

XLogP: 0.7
極性表面積: 41.8 Å²
水素結合供与体数: 2
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: 124

実験および物理化学的性質

LogP1.13

物理化学的性質

融点: 131 · 131-133 °C (dec.) (lit.)
沸点: 190 °C · 190 °C / 6mmHg
比重(密度): 1.1083 · 1.1083 (rough estimate)
屈折率: 1.6013 · 1.6013 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: DMSO、メタノール
酸解離定数(Pka): 17.39 · 17.39±0.30(Predicted)
外見: 結晶性粉末
色: オフホワイトからグレーブラウン
水溶解度: 不溶性
BRN: 112348 · 112348
InChI: 1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2
InChIKey: ZCBIFHNDZBSCEP-UHFFFAOYSA-N
SMILES: Nc1ccc2[nH]ccc2c1
CAS データベース: 5192 · 5192-03-0(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Aminoindole(5192-03-0)
EPAの化学物質情報: 5 · 5-Aminoindole (5192-03-0)

化学的性質

化学的特性Grey Crystals

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 96 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information1H-Indol-5-amine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

F: 10
wgk: 3
tsca: TSCA listed
hs_code: 29339990
risk_code: 22-36/37/38-68
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-45-36/37
hazard_class: AIR SENSITIVE, IRRITANT-HARMFUL, KEEP COLD
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Acute 1Eye Irrit. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

General Manufacturing Information1H-Indol-5-amine: INACTIVE

応用分野 · 2 件

用途有機合成原料。

使用Reactant for preparation of:Smac mimetics that bind to the BIR2 domain of the anti-apoptotic protein XIAPCytotoxic and antimitotic agentsInsulin-like growth factor 1 receptor inhibitorsAntitumoral agentsFactor Xa inhibitorPotential antivascular agentsGli1-mediated transcription in the Hedgehog pathwayInhibitors of receptor tyrosine kinase with antiangiogenic effectsPKCθ inhibitorsHIV protease inhibitors