3-(piperazin-1-ylmethyl)furan-2-carboxylic acid dihydrochloride

• ChemBase编号: 270196
• 分子式: C10H16Cl2N2O3
• 平均质量: 283.15164
• 单一同位素质量: 282.05379774
• SMILES: c1(c(C(=O)O)occ1)CN1CCNCC1.Cl.Cl
• Canonical SMILES: OC(=O)c1occc1CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H14N2O3.2ClH/c13-10(14)9-8(1-6-15-9)7-12-4-2-11-3-5-12;;/h1,6,11H,2-5,7H2,(H,13,14);2*1H
• InChIKey: RUKLPZDLFIVLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperazin-1-ylmethyl)furan-2-carboxylic acid dihydrochloride
• IUPAC传统名: 3-(piperazin-1-ylmethyl)furan-2-carboxylic acid dihydrochloride
• 别名: 3-(piperazin-1-ylmethyl)furan-2-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD17480362
• PubChem SID: 164326106
• PubChem CID: 50988437

理论计算性质

• Acid pKa: 2.4890306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.409489
• LogD (pH = 7.4): -2.391688
• Log P: -2.3887267
• 摩尔折射率: 55.0032 cm^3
• 极化性: 21.098547 Å^3
• 极化表面积: 65.71 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

• 疏水性(logP): -1.776

产品相关信息

• 纯度: 95%