1-(5-ethyl-4-methylthiophen-2-yl)ethan-1-amine hydrochloride

• ChemBase编号: 242426
• 分子式: C9H16ClNS
• 平均质量: 205.74804
• 单一同位素质量: 205.0691982
• SMILES: s1c(cc(c1CC)C)C(N)C.Cl
• Canonical SMILES: CCc1sc(cc1C)C(N)C.Cl
• InChI: InChI=1S/C9H15NS.ClH/c1-4-8-6(2)5-9(11-8)7(3)10;/h5,7H,4,10H2,1-3H3;1H
• InChIKey: XHUDUGKJTQEMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-4-methylthiophen-2-yl)ethan-1-amine hydrochloride
• IUPAC传统名: 1-(5-ethyl-4-methylthiophen-2-yl)ethanamine hydrochloride
• 别名: 1-(5-ethyl-4-methylthiophen-2-yl)ethan-1-amine hydrochloride

登记号

• MDL号: MFCD22578497
• PubChem SID: 164298336
• PubChem CID: 71757020

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.05456712
• LogD (pH = 7.4): 1.0671628
• Log P: 3.0323215
• 摩尔折射率: 50.4616 cm^3
• 极化性: 19.547073 Å^3
• 极化表面积: 26.02 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: 139 - 141°C
• 疏水性(logP): 2.526

产品相关信息

• 纯度: 95%