{4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine

• ChemBase编号: 87999
• 分子式: C13H21N3
• 平均质量: 219.32594
• 单一同位素质量: 219.17354769
• SMILES: N1(Cc2ccc(cc2)CN)CCN(CC1)C
• Canonical SMILES: NCc1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C13H21N3/c1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13/h2-5H,6-11,14H2,1H3
• InChIKey: HILINUGDTTXRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine
• IUPAC传统名: {4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine
• 别名: 4-[(4-甲基-1-哌嗪基)甲基]苄胺; 4-[(4-Methylpiperazin-1-yl)methyl]benzylamine; 1-[4-(Aminomethyl)benzyl]-4-methylpiperazine; {4-[(4-Methylpiperazin-1-yl)methyl]phenyl}methylamine 97%; 4-[(4-Methyl-1-piperazinyl)methyl]benzylamine; 1-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine

登记号

• CAS号: 515162-20-6
• MDL号: MFCD08060530
• PubChem SID: 162075039; 24885430
• PubChem CID: 7537610

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.940291
• LogD (pH = 7.4): -2.2415705
• Log P: 0.8875306
• 摩尔折射率: 69.1242 cm^3
• 极化性: 27.112268 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: >110 °C; >110°C; >230 °F
• 密度: 1.015; 1.0154 g/mL at 25 °C
• 折射率: 1.5470; n20/D 1.547
• 疏水性(logP): 1.402

安全信息

• 保存注意事项: Irritant/Corrosive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 37/38-41
• 安全公开号: 26-39
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95%; 97%
• Empirical Formula (Hill Notation): C13H21N3

详细说明

Sigma Aldrich - 678449

包装
500 mg in glass bottle