{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methanamine dihydrochloride

• ChemBase编号: 259727
• 分子式: C13H19Cl2N3
• 平均质量: 288.21606
• 单一同位素质量: 287.09560298
• SMILES: n1(nc(cc1C)C)Cc1cc(CN)ccc1.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)Cn1nc(cc1C)C.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-10-6-11(2)16(15-10)9-13-5-3-4-12(7-13)8-14;;/h3-7H,8-9,14H2,1-2H3;2*1H
• InChIKey: XBDGUHWJFPCWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methanamine dihydrochloride
• IUPAC传统名: {3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}methanamine dihydrochloride
• 别名: {3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methanamine dihydrochloride

登记号

• MDL号: MFCD11858129
• PubChem SID: 164315637
• PubChem CID: 42937509

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4085485
• LogD (pH = 7.4): -0.468958
• Log P: 1.582279
• 摩尔折射率: 77.7886 cm^3
• 极化性: 25.39572 Å^3
• 极化表面积: 43.84 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

• 熔点: 236 - 238°C
• 疏水性(logP): 1.515

产品相关信息

• 纯度: 95%