{amino[(9-hydroxynonyl)sulfanyl]methylidene}azanium bromide

• ChemBase编号: 163611
• 分子式: C10H23BrN2OS
• 平均质量: 299.27142
• 单一同位素质量: 298.07144637
• SMILES: [Br-].OCCCCCCCCCSC(=[NH2+])N
• Canonical SMILES: OCCCCCCCCCSC(=[NH2+])N.[Br-]
• InChI: InChI=1S/C10H22N2OS.BrH/c11-10(12)14-9-7-5-3-1-2-4-6-8-13;/h13H,1-9H2,(H3,11,12);1H
• InChIKey: HLBKHEAILJZEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {amino[(9-hydroxynonyl)sulfanyl]methylidene}azanium bromide
• IUPAC传统名: {amino[(9-hydroxynonyl)sulfanyl]methylidene}azanium bromide
• 别名: Carbamimidothioic Acid 9-Hydroxynonyl Ester Monobromide; Carbamimidothioic Acid 9-Hydroxynonyl Ester Bromide

登记号

• CAS号: 511545-93-0
• PubChem SID: 162257746
• PubChem CID: 71314501

理论计算性质

• Acid pKa: 16.843943
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.0052057533
• LogD (pH = 7.4): 0.07174136
• Log P: 2.4197462
• 摩尔折射率: 74.6358 cm^3
• 极化性: 25.016449 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - C175780

Used in the preparation of Fulvestrant intermediates.