{[5-(4-tert-butylphenyl)thiophen-2-yl]methyl}(ethyl)amine hydrochloride

• ChemBase编号: 275734
• 分子式: C17H24ClNS
• 平均质量: 309.89716
• 单一同位素质量: 309.13179845
• SMILES: c1(sc(cc1)CNCC)c1ccc(C(C)(C)C)cc1.Cl
• Canonical SMILES: CCNCc1ccc(s1)c1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C17H23NS.ClH/c1-5-18-12-15-10-11-16(19-15)13-6-8-14(9-7-13)17(2,3)4;/h6-11,18H,5,12H2,1-4H3;1H
• InChIKey: BCCSNYJYKVTRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-tert-butylphenyl)thiophen-2-yl]methyl}(ethyl)amine hydrochloride
• IUPAC传统名: {[5-(4-tert-butylphenyl)thiophen-2-yl]methyl}(ethyl)amine hydrochloride
• 别名: {[5-(4-tert-butylphenyl)thiophen-2-yl]methyl}(ethyl)amine hydrochloride

登记号

• MDL号: MFCD19381941
• PubChem SID: 164331644
• PubChem CID: 53530769

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8258709
• LogD (pH = 7.4): 2.9633353
• Log P: 4.9902716
• 摩尔折射率: 84.5307 cm^3
• 极化性: 34.372 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 226 - 228°C
• 疏水性(logP): 5.609

产品相关信息

• 纯度: 95%