5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid hydrochloride

• ChemBase编号: 284123
• 分子式: C11H16ClNO2S
• 平均质量: 261.76824
• 单一同位素质量: 261.05902744
• SMILES: c1(sc(cc1)CN1CCCCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(s1)CN1CCCCC1.Cl
• InChI: InChI=1S/C11H15NO2S.ClH/c13-11(14)10-5-4-9(15-10)8-12-6-2-1-3-7-12;/h4-5H,1-3,6-8H2,(H,13,14);1H
• InChIKey: BKFMWUJDRISCGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid hydrochloride
• IUPAC传统名: 5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid hydrochloride
• 别名: 5-(piperidin-1-ylmethyl)thiophene-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD20502070
• PubChem SID: 180669654
• PubChem CID: 54595872

理论计算性质

• Acid pKa: 2.4224646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26273596
• LogD (pH = 7.4): -0.2741643
• Log P: -0.26285896
• 摩尔折射率: 60.6729 cm^3
• 极化性: 23.195328 Å^3
• 极化表面积: 40.54 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: 225 - 227°C
• 疏水性(logP): 0.406

产品相关信息

• 纯度: 95%