CAS 486414-83-9 (1-methyl-1H-imidazol-4-yl)methanamine (HCID 2795114)

部分構造検索類似構造を探す

基本情報

CAS: 486414-83-9
標準SMILES: Cn1cnc(CN)c1
InChIKey: YSEAGFBRAQOCFM-UHFFFAOYSA-N
分子式: C5H9N3
平均分子量: 111.15 g/mol
単同位体質量: 111.07964729

概要

(1-Methyl-1H-imidazol-4-yl)methylamine is an aralkylamine.

名称と識別子

優先名称: (1-methyl-1H-imidazol-4-yl)methanamine
IUPAC: (1-methylimidazol-4-yl)methanamine
現地名: (1-メチル-1H-イミダゾール-4-イル)メチルアミン
英語名: (1-Methyl-1H-imidazol-4-yl)methylamine
分子式: C5H9N3
分子量: 111.15

名称と別名

486414-83-9(1-methyl-1H-imidazol-4-yl)methanamineDTXSID40383546RefChem:204599DTXCID60334570691-154-3(1-Methyl-1H-imidazol-4-yl)methylamine(1-methylimidazol-4-yl)methanamine4-(AMINOMETHYL)-1-METHYLIMIDAZOLE1H-Imidazole-4-methanamine, 1-methyl-MFCD06411536AS-34260

名称をさらに表示

(1-メチル-1H-イミダゾール-4-イル)メチルアミン1-Methyl-1H-iMidazol-4-yl4-(AMinoMethyl)-1-Methyli...1-Methyl-1H-imidazol-4-methanamine1-Methyl-1H-imidazole-4-methanamine

SY035068[(1-methyl-1H-imidazol-4-yl)methyl]amine4-(Aminomethyl)-1-methyl-1H-imidazoleA7342(1-Methyl-1H-imidazol-SCHEMBL246132orb30298281-Methylimidazol-4-ylmethanamine

データベース識別子

CAS: 486414-83-9
PubChem CID: 2795114
DTXSID: DTXSID40383546
ChEBI: CHEBI:194868

物性

構造計算による物性

XLogP: -1.1
極性表面積: 43.8 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 74.1

物理化学的性質

沸点: 104 °C · 104 °C
比重(密度): 1.16 · 1.16±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 8.23 · 8.23±0.29(Predicted)
外見: liquid
色: Yellow
InChI: 1S/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3
InChIKey: YSEAGFBRAQOCFM-UHFFFAOYSA-N
SMILES: Cn1cnc(CN)c1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.