[3-(4-methylpiperazin-1-yl)phenyl]methanamine

• ChemBase编号: 30821
• 分子式: C12H19N3
• 平均质量: 205.29936
• 单一同位素质量: 205.15789762
• SMILES: N1(c2cc(CN)ccc2)CCN(CC1)C
• Canonical SMILES: NCc1cccc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3
• InChIKey: VKTLTRIKVYJVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-methylpiperazin-1-yl)phenyl]methanamine
• IUPAC传统名: [3-(4-methylpiperazin-1-yl)phenyl]methanamine
• 别名: 1-[3-(4-methylpiperazin-1-yl)phenyl]methanamine; [3-(4-Methylpiperazin-1-yl)phenyl]methylamine; 1-[3-(Aminomethyl)phenyl]-4-methylpiperazine; 3-(4-Methylpiperazin-1-yl)benzylamine; 3-(4-Methyl-piperazin-1-yl)-benzylamine

登记号

• CAS号: 672325-37-0
• MDL号: MFCD07368540
• PubChem SID: 160994128
• PubChem CID: 4961252

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.3184676
• LogD (pH = 7.4): -1.7174857
• Log P: 1.0541776
• 摩尔折射率: 65.0101 cm^3
• 极化性: 24.866392 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 78-80°C

安全信息

• 保存注意事项: Corrosive/Harmful/Air Sensitive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%