4-(4-メチルピペラジン-1-イルメチル)フェニルアミン

4-((4-Methylpiperazin-1-yl)methyl)aniline

HCID 3153996

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 70261-82-4
標準SMILES: CN1CCN(Cc2ccc(N)cc2)CC1
InChIKey: NIXCVBFXLJWUTC-UHFFFAOYSA-N
分子式: C12H19N3
平均分子量: 205.3 g/mol
単同位体質量: 205.15789761

名称と識別子

優先名称: 4-((4-Methylpiperazin-1-yl)methyl)aniline
IUPAC: 4-[(4-methylpiperazin-1-yl)methyl]aniline
現地名: 4-(4-メチルピペラジン-1-イルメチル)フェニルアミン
英語名: 4-[(4-Methylpiperazin-1-yl)methyl]aniline
分子式: C12H19N3
分子量: 205.3

名称と別名

70261-82-44-[(4-methylpiperazin-1-yl)methyl]aniline4-((4-methylpiperazin-1-yl)methyl)anilineRefChem:509557810-436-04-(4-Methylpiperazin-1-ylmethyl)phenylamine4-(4-Methyl-piperazin-1-ylmethyl)-phenylamineMFCD037254181-(4-Aminobenzyl)-4-methylpiperazine4-(4-Methyl-piperazin-1-ylmethyl)phenylamine4-[(4-methyl-1-piperazinyl)methyl]benzenamine4-[(4-methyl-1-piperazinyl)methyl]benzeneamine

名称をさらに表示

4-(4-メチルピペラジン-1-イルメチル)フェニルアミンFN1501AKOS BB-89551-methyl-4-(4-aminobenzyl)piperazine4-[(4-methyl-1-piperazinyl)methyl]aniline4-((4-methylpiperazin-1-yl)methyl)benzenamine4-[(4-Methyl-1-piperazinyl)methyl]-benzenamine4-(4-Methylpiperazin-1-ylmethyl)phenylamine95%

4-[(4-methylpiperazinyl)methyl]phenylamine4-(4-methyl-piperazin-1-ylmethyl)-anilineBAS 063483451-(4-Aminobenzyl)-4-methylpiperazine; 4-[(4-Methyl-1-piperazinyl)methyl]benzenamine; 4-[(4-Methyl-1-piperazinyl)methyl]benzeneamine; 4-[(4-Methylpiperazin-1-yl)methyl]anilineSCHEMBL55983benzenamine, 4-[(4-methyl-1-piperazinyl)methyl]-MLS000718555CHEMBL1529116

データベース識別子

CAS: 70261-82-4
PubChem CID: 3153996
DTXSID: DTXSID40390033
ChEMBL: CHEMBL1529116
EC Number: 810-436-0

物性

構造計算による物性

XLogP: 0.9
極性表面積: 32.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 179

物理化学的性質

融点: 97 · 97-99oC
沸点: 331.2 · 331.2±27.0 °C(Predicted)
比重(密度): 1.085 · 1.085±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 7.65 · 7.65±0.10(Predicted)
外見: 個体
色: 黄色

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): 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 3 reports by companies from 3 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 CategoriesAcute Tox. 4 (66.7%)

安全データ

hs_code: 2922390090
risk_code: 36
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用4-(4-Methylpiperazin-1-ylmethyl)phenylamine is an intermediate used to prepare aminopyridopyrimidinones as tyrosine kinase inhibitors and anticancer agents. It is also used in the synthesis of piperazinyltrifluoromethylphenylquinolinylbenzonaphthyridinone derivatives with anticancer activities.