2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride

• ChemBase编号: 279155
• 分子式: C9H15Cl2N3O2S
• 平均质量: 300.2053
• 单一同位素质量: 299.0262031
• SMILES: c1(sc(cn1)C(=O)O)N1CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1ncc(s1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C9H13N3O2S.2ClH/c1-11-2-4-12(5-3-11)9-10-6-7(15-9)8(13)14;;/h6H,2-5H2,1H3,(H,13,14);2*1H
• InChIKey: FIZZFLOHDGPAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride
• IUPAC传统名: 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride
• 别名: 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD20233607
• PubChem SID: 164335065
• PubChem CID: 54595164

理论计算性质

• Acid pKa: 3.6419833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5155841
• LogD (pH = 7.4): -1.8952568
• Log P: -1.5201343
• 摩尔折射率: 58.2587 cm^3
• 极化性: 21.69061 Å^3
• 极化表面积: 56.67 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: 187 - 189°C
• 疏水性(logP): -1.061

产品相关信息

• 纯度: 95%