2-[[(5-メチル-1H-イミダゾール-4-イル)メチル]チオ]エタンアミン

4-(((2-Aminoethyl)thio)methyl)-5-methylimidazole

HCID 665568

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 38585-67-0
標準SMILES: Cc1[nH]cnc1CSCCN
InChIKey: JEOZNMMOIBLWLV-UHFFFAOYSA-N
分子式: C7H13N3S
平均分子量: 171.27 g/mol
単同位体質量: 171.08301842

名称と識別子

優先名称: 4-(((2-Aminoethyl)thio)methyl)-5-methylimidazole
IUPAC: 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine
現地名: 2-[[(5-メチル-1H-イミダゾール-4-イル)メチル]チオ]エタンアミン
英語名: 4-[[(2-aminoethyl)thio]methyl]-5-methylimidazole
分子式: C7H13N3S
分子量: 171.26

名称と別名

38585-67-04-(((2-Aminoethyl)thio)methyl)-5-methylimidazoleEINECS 254-022-2DTXSID001919074-[[(2-aminoethyl)thio]methyl]-5-methylimidazole2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethanamine2-[[(4-Methyl-1H-imidazol-5-yl)methyl]thio]ethanamine2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethanamineRefChem:508520DTXCID00114398254-022-2Cimetidine EP Impurity J

名称をさらに表示

4-[(2-アミノエチル)チオメチル]-5-メチル-1H-イミダゾール2-[[(5-メチル-1H-イミダゾール-4-イル)メチル]チオ]エタンアミン(2-{[(4-メチル-1H-イミダゾール-5-イル)メチル]チオ}エチル)アミン2-{[(5-メチル-1H-イミダゾール-4-イル)メチル]チオ}エタンアミン2-{[(5-メチル-1H-イミダゾール-4-イル)メチル]スルファニル}エタン-1-アミン4-[(2-Aminoethyl)thiomethyl]-5-methyl-1H-imidazole2-(((5-Methyl-1H-imidazol-4-yl)methyl)thio)ethanamineEthanamine, 2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]-2-{[(4-Methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethanamine

2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethan-1-amine(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)amine2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethan-1-amine2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethanamine2-((5-methyl-4-imidazolyl)methylthio)ethylamine2-[(5-methyl-4-imidazolyl)methylthio]ethylamine4-methyl-5-((2-aminoethyl)thiomethyl)-imidazole

データベース識別子

CAS: 38585-67-0
PubChem CID: 665568
DTXSID: DTXSID00191907
ChEMBL: CHEMBL1625246
EC Number: 254-022-2
Nikkaji: J313.896H

物性

構造計算による物性

XLogP: -0.1
極性表面積: 80 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 110

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 38 reports by companies from 1 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

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

応用分野 · 1 件

使用2-[[(4-Methyl-1H-imidazol-5-yl)methyl]thio]ethanamine is an intermediate in the synthesis of N-Cyano-N''-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-carbamimidic Acid Methyl Ester (C988063), an impurity of Cimetidine (C441650). Cimetidine acts as a competitive histamine H2-receptor antagonist which inhibits gastric acid secretion and reduces pepsin output (1).