4-(4-methylpiperazin-1-yl)aniline

• ChemBase编号: 39636
• 分子式: C11H17N3
• 平均质量: 191.27278
• 单一同位素质量: 191.14224756
• SMILES: N1(c2ccc(N)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C11H17N3/c1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h2-5H,6-9,12H2,1H3
• InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)aniline
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)aniline
• 别名: 4-(4-甲基哌嗪)苯胺; 4-(4-Methylpiperazino)aniline; 1-(4-Aminophenyl)-4-methylpiperazine; 4-(4-Methylpiperazin-1-yl)aniline 99%; 4-(4-methylpiperazin-1-yl)aniline; 4-(4-Methyl-piperazin-1-yl)-phenylamine; 4-(4-Methyl-1-piperazinyl)phenylamine; 4-(4-Methyl-1-piperazinyl)aniline; 4-(4-Methylpiperazin-1-yl)phenylamine; 4-(4-Methyl-piperazino)aniline

登记号

• CAS号: 16153-81-4
• EC号: None
• MDL号: MFCD00172703
• PubChem SID: 161002943
• PubChem CID: 737253

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7634221
• LogD (pH = 7.4): 0.36807135
• Log P: 1.0994833
• 摩尔折射率: 61.2371 cm^3
• 极化性: 22.625366 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 89-94°C; 89-94°C; 95 - 97 °C; 95-97°C
• 分配系数: 0.674

安全信息

• 保存条件: Store under N2
• 保存注意事项: Air Sensitive; Corrosive/Harmful/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: UN3263
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06
• GHS危险声明: H301-H311-H332-H314-H318
• GHS警示性声明: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

产品相关信息

• 纯度: >95%; 95+%; 97%; 98%