(1-methyl-3-phenyl-1H-pyrazol-5-yl)methanamine

• ChemBase编号: 92549
• 分子式: C11H13N3
• 平均质量: 187.24102
• 单一同位素质量: 187.11094743
• SMILES: n1c(c2ccccc2)cc(n1C)CN
• Canonical SMILES: NCc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-14-10(8-12)7-11(13-14)9-5-3-2-4-6-9/h2-7H,8,12H2,1H3
• InChIKey: XAVNJYHSYZUYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-3-phenyl-1H-pyrazol-5-yl)methanamine
• IUPAC传统名: (2-methyl-5-phenylpyrazol-3-yl)methanamine
• 别名: (1-methyl-3-phenyl-1H-pyrazol-5-yl)methylamine; 5-(Aminomethyl)-1-methyl-3-phenyl-1H-pyrazole, [5-(Aminomethyl)-1-methyl-1H-pyrazol-3-yl]benzene; (1-Methyl-3-phenyl-1H-pyrazol-5-yl)methylamine 97%

登记号

• CAS号: 876728-39-1
• MDL号: MFCD08271943
• PubChem SID: 162079247
• PubChem CID: 20109911

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3291155
• LogD (pH = 7.4): 0.16390944
• Log P: 1.4799511
• 摩尔折射率: 68.0765 cm^3
• 极化性: 23.283255 Å^3
• 极化表面积: 43.84 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: 47.5-49.5°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%