2-bromo-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide hydrobromide

• ChemBase编号: 236236
• 分子式: C10H20Br2N2O2
• 平均质量: 360.086
• 单一同位素质量: 357.98915189
• SMILES: N1(C(CNC(=O)CBr)(C)C)CCOCC1.Br
• Canonical SMILES: BrCC(=O)NCC(N1CCOCC1)(C)C.Br
• InChI: InChI=1S/C10H19BrN2O2.BrH/c1-10(2,8-12-9(14)7-11)13-3-5-15-6-4-13;/h3-8H2,1-2H3,(H,12,14);1H
• InChIKey: KUSVYMSJFVAMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide hydrobromide
• IUPAC传统名: 2-bromo-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide hydrobromide
• 别名: 2-bromo-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide hydrobromide

登记号

• MDL号: MFCD22196541
• PubChem SID: 164292146
• PubChem CID: 71755668

理论计算性质

• Acid pKa: 13.405771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17358416
• LogD (pH = 7.4): 0.40950665
• Log P: 0.41352257
• 摩尔折射率: 63.2499 cm^3
• 极化性: 24.637667 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 204 - 206°C
• 疏水性(logP): 0.985

产品相关信息

• 纯度: 95%