methyl 5-[2-(aminomethyl)phenyl]-1H-pyrazole-3-carboxylate dihydrochloride

• ChemBase编号: 247231
• 分子式: C12H15Cl2N3O2
• 平均质量: 304.1724
• 单一同位素质量: 303.0541321
• SMILES: c1(n[nH]c(c1)c1c(CN)cccc1)C(=O)OC.Cl.Cl
• Canonical SMILES: COC(=O)c1n[nH]c(c1)c1ccccc1CN.Cl.Cl
• InChI: InChI=1S/C12H13N3O2.2ClH/c1-17-12(16)11-6-10(14-15-11)9-5-3-2-4-8(9)7-13;;/h2-6H,7,13H2,1H3,(H,14,15);2*1H
• InChIKey: LVYKXTFRIFLNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(aminomethyl)phenyl]-1H-pyrazole-3-carboxylate dihydrochloride
• IUPAC传统名: methyl 5-[2-(aminomethyl)phenyl]-1H-pyrazole-3-carboxylate dihydrochloride
• 别名: methyl 5-[2-(aminomethyl)phenyl]-1H-pyrazole-3-carboxylate dihydrochloride

登记号

• PubChem SID: 164303141
• PubChem CID: 71758173

理论计算性质

• Acid pKa: 9.075537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8384843
• LogD (pH = 7.4): -0.9977903
• Log P: 0.2635549
• 摩尔折射率: 64.8858 cm^3
• 极化性: 25.878342 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 178 - 180°C
• 疏水性(logP): 1.368

产品相关信息

• 纯度: 95%