(1-hydroxy-1-phosphonododecyl)phosphonic acid

• ChemBase编号: 5506
• 分子式: C12H28O7P2
• 平均质量: 346.294042
• 单一同位素质量: 346.1310265
• SMILES: CCCCCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
• Canonical SMILES: CCCCCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
• InChI: InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)
• InChIKey: KKVZONPEMODBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-hydroxy-1-phosphonododecyl)phosphonic acid
• IUPAC传统名: 1-hydroxy-1-phosphonododecylphosphonic acid
• 别名: (1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

登记号

• PubChem SID: 99444344; 160968934
• PubChem CID: 4395717

理论计算性质

JChem

• Acid pKa: 0.6912523
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.5428133
• LogD (pH = 7.4): -2.8665378
• Log P: 2.0660708
• 摩尔折射率: 80.5956 cm^3
• 极化性: 32.04547 Å^3
• 极化表面积: 135.29 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.57
• LOG S: -2.05
• 溶解度: 3.11e+00 g/l

详细说明

DrugBank - DB07873

Drug information: experimental