5-(4-メチルピペラジン-1-イル)-2-ニトロフェニルアミン

5-(4-Methylpiperazin-1-yl)-2-nitroaniline

HCID 2760034

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 23491-48-7
標準SMILES: CN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIKey: MWLBMGPQZJDFKZ-UHFFFAOYSA-N
分子式: C11H16N4O2
平均分子量: 236.27 g/mol
単同位体質量: 236.12732575

名称と識別子

優先名称: 5-(4-Methylpiperazin-1-yl)-2-nitroaniline
IUPAC: 5-(4-methylpiperazin-1-yl)-2-nitroaniline
現地名: 5-(4-メチルピペラジン-1-イル)-2-ニトロフェニルアミン
英語名: 5-(4-Methylpiperazin-1-yl)-2-nitroaniline
分子式: C11H16N4O2
分子量: 236.27

名称と別名

23491-48-75-(4-methylpiperazin-1-yl)-2-nitroanilineDTXSID20374997RefChem:101711DTXCID70326027673-328-05-(4-Methylpiperazin-1-yl)-2-nitrophenylamine5-(4-methylpiperazino)-2-nitroaniline5-(4-Methyl-piperazin-1-yl)-2-nitro-phenylamineMFCD00545964CHEMBL13708635-(4-methylpiperazin-1-yl)-2-nitrobenzenamine

名称をさらに表示

5-(4-メチルピペラジン-1-イル)-2-ニトロフェニルアミンSIRT6-IN-6BUTTPARK 17\04-695-(4-Methylpiperazino)-2-Nitro5-(4-methylpiperazine) -2-nitroaniline5-(4-Methylpiperazin-1-yl)-2-nitroaniline-71-(3-Amino-4-nitrophenyl)-4-methylpiperazine

5-(4-Methyl-piperazin-1-yl)-2-nitroaniline5-(4-methylpiperazinyl)-2-nitrophenylamine5-(4-Methyl-1-piperazinyl)-2-nitroaniline5-(4-methylpiperazin-1-yl)-2-nitro-aniline1-{3-amino-4-nitrophenyl}-4-methylpiperazineOprea1_384504SCHEMBL77148benzenamine, 5-(4-methyl-1-piperazinyl)-2-nitro-

データベース識別子

CAS: 23491-48-7
PubChem CID: 2760034
DTXSID: DTXSID20374997
ChEMBL: CHEMBL1370863
EC Number: 673-328-0

物性

構造計算による物性

XLogP: 1.1
極性表面積: 78.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 17
形式電荷: 0
複雑度: 273

物理化学的性質

融点: 152 · 152-155°C
沸点: 444.2 · 444.2±45.0 °C(Predicted)
比重(密度): 1.264 · 1.264±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 7.35 · 7.35±0.42(Predicted)
InChI: InChI=1S/C11H16N4O2/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3
InChIKey: MWLBMGPQZJDFKZ-UHFFFAOYSA-N
SMILES: C1(N)=CC(N2CCN(C)CC2)=CC=C1[N+]([O-])=O
CAS データベース: 23491 · 23491-48-7(CAS DataBase Reference)

化学的性質

化学的特性Solid

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, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.