2-(5-bromothiophen-2-yl)azepane hydrochloride

• ChemBase编号: 163067
• 分子式: C10H15BrClNS
• 平均质量: 296.6548
• 单一同位素质量: 294.97971017
• SMILES: C1CCCNC(C1)c1ccc(s1)Br.Cl
• Canonical SMILES: Brc1ccc(s1)C1CCCCCN1.Cl
• InChI: InChI=1S/C10H14BrNS.ClH/c11-10-6-5-9(13-10)8-4-2-1-3-7-12-8;/h5-6,8,12H,1-4,7H2;1H
• InChIKey: RXAGNZYZXLPBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-bromothiophen-2-yl)azepane hydrochloride
• IUPAC传统名: 2-(5-bromothiophen-2-yl)azepane hydrochloride
• 别名: 2-(5-Bromo-2-thienyl)hexahydro-1H-azepine Hydrochloride

登记号

• PubChem SID: 162257202
• PubChem CID: 71314289

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.60100335
• LogD (pH = 7.4): 1.8610605
• Log P: 3.7339265
• 摩尔折射率: 59.3918 cm^3
• 极化性: 23.638056 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B688155

A 2-heteroaryl substituted hexahydro azepine derivative.