5-(アミノメチル)インドール

(1H-indol-5-yl)methanamine

HCID 54791CAS 81881-74-5

部分構造検索類似構造を探す

基本情報

標準SMILES: NCc1ccc2[nH]ccc2c1
InChIKey: UAYYSAPJTRVEQA-UHFFFAOYSA-N
分子式: C9H10N2
平均分子量: 146.19 g/mol
単同位体質量: 146.08439833

名称と識別子

優先名称: (1H-indol-5-yl)methanamine
IUPAC: 1H-indol-5-ylmethanamine
現地名: 5-(アミノメチル)インドール
英語名: C-(1H-Indol-5-yl)-methylamine
分子式: C9H10N2
分子量: 146.19

名称と別名

(1H-Indol-5-yl)methanamine1H-Indole-5-methanamineRefChem:392744693-668-381881-74-51H-indol-5-ylmethanamine5-(Aminomethyl)indole5-Aminomethyl indole1-(1H-indol-5-yl)methanamineC-(1H-INDOL-5-YL)-METHYLAMINE5-aminomethylindoleINDOLE, 5-(AMINOMETHYL)-

名称をさらに表示

5-(アミノメチル)インドール1H-インドール-5-メタンアミン1-(1H-インドール-5-イル)メタンアミンIndole-5-methanamineINDOLE-5-METHYLAMINE5-(aminomethyl)-indol((Indol-5-yl)Methyl)aMine

(1H-indol-5-yl)methylamineMFCD01719220indol-5-ylmethylamine5-Aminomethyl-1H-indole1H-Indol-5-ylmethylamineSCHEMBL8795681~{H}-indol-5-ylmethanamineSTK501433

データベース識別子

CAS: 81881-74-5
PubChem CID: 54791
DTXSID: DTXSID70231445
ChEMBL: CHEMBL5093963
EC Number: 693-668-3
Nikkaji: J2.662.765F

物性

構造計算による物性

XLogP: 1.2
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: 1
重原子数: 11
形式電荷: 0
複雑度: 136

物理化学的性質

融点: 114 · 114-122 °C
沸点: 335.6 · 335.6±17.0 °C(Predicted)
比重(密度): 1.199 · 1.199±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: solid
酸解離定数(Pka): 17.07 · 17.07±0.30(Predicted)
InChI: InChI=1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2
InChIKey: UAYYSAPJTRVEQA-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(CN)C=C2)C=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (95.1%)；STOT SE 3 (100%)

安全データ

wgk: 3
rtecs: NL4461500
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralEye 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

使用5-(AMinoMethyl)indole has been used as reactant for preparation of:• and HIV-1 integrase inhibitors targeting the catalytic domain and its ability for interaction with LEDGF/p751•