2-(thiophen-2-ylmethyl)azepane hydrochloride

• ChemBase编号: 169925
• 分子式: C11H18ClNS
• 平均质量: 231.78532
• 单一同位素质量: 231.08484826
• SMILES: Cl.C1CCCNC(C1)Cc1cccs1
• Canonical SMILES: C1CCNC(CC1)Cc1cccs1.Cl
• InChI: InChI=1S/C11H17NS.ClH/c1-2-5-10(12-7-3-1)9-11-6-4-8-13-11;/h4,6,8,10,12H,1-3,5,7,9H2;1H
• InChIKey: FFRYZFZHVRGZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(thiophen-2-ylmethyl)azepane hydrochloride
• IUPAC传统名: 2-(thiophen-2-ylmethyl)azepane hydrochloride
• 别名: 2-(thiophen-2-ylmethyl)azepane hydrochloride; Hexahydro-2-(2-thienylmethyl)-1H-azepine Hydrochloride

登记号

• MDL号: MFCD19382252
• PubChem SID: 162264057
• PubChem CID: 54594280

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.1430027
• LogD (pH = 7.4): 0.33280018
• Log P: 3.0878391
• 摩尔折射率: 57.4745 cm^3
• 极化性: 22.588087 Å^3
• 极化表面积: 12.03 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: 145 - 147°C
• 疏水性(logP): 3.227

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - H294155

A 2-heteroaryl substituted hexahydro azepine derivative.