(1-メチル-1H-イミダゾール-5-イル)メチルアミン

1-Methyl-5-aminomethylimidazole

HCID 2795424

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 486414-86-2
標準SMILES: Cn1cncc1CN
InChIKey: PYAQTQXFMQWCHQ-UHFFFAOYSA-N
分子式: C5H9N3
平均分子量: 111.15 g/mol
単同位体質量: 111.0796473

名称と識別子

優先名称: 1-Methyl-5-aminomethylimidazole
IUPAC: (3-methylimidazol-4-yl)methanamine
現地名: (1-メチル-1H-イミダゾール-5-イル)メチルアミン
英語名: (1-METHYL-1H-IMIDAZOL-5-YL)METHYLAMINE
分子式: C5H9N3
分子量: 111.15

名称と別名

486414-86-21-Methyl-5-aminomethylimidazoleDTXSID00383663RefChem:231934DTXCID70334687(1-Methyl-1h-Imidazol-5-Yl)Methylamine(1-methyl-1H-imidazol-5-yl)methanamine(3-methylimidazol-4-yl)methanamineMFCD062008585-(Aminomethyl)-1-methyl-1H-imidazole1H-Imidazole-5-methanamine, 1-methyl-C-(3-METHYL-3H-IMIDAZOL-4-YL)-METHYLAMINE

名称をさらに表示

(1-メチル-1H-イミダゾール-5-イル)メチルアミンCompound Fr138371-Methyl-5-aMinoMethyliMi...1-Methyl-5-aminomethylimidazole 97%5-(Aminomethyl)-1-methyl-1H-imidazole97%

SCHEMBL240920orb3170129CHEMBL4528337PYAQTQXFMQWCHQ-UHFFFAOYSA-N1-Methyl-5-(aminomethyl)imidazoleFr13837AKOS006335674AC-7137

データベース識別子

CAS: 486414-86-2
PubChem CID: 2795424
DTXSID: DTXSID00383663
ChEMBL: CHEMBL4528337
EC Number: 803-736-8

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: 100 °C · 100 °C
比重(密度): 1.16 · 1.16±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
外見: liquid
酸解離定数(Pka): 9.38 · 9.38±0.29(Predicted)
色: Clear pale yellow
InChI: InChI=1S/C5H9N3/c1-8-4-7-3-5(8)2-6/h3-4H,2,6H2,1H3
InChIKey: PYAQTQXFMQWCHQ-UHFFFAOYSA-N
SMILES: C1N(C)C(CN)=CN=1
CAS データベース: 486414 · 486414-86-2

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, 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.