[1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid

• ChemBase编号: 166013
• 分子式: C7H11NO6P2
• 平均质量: 267.112862
• 单一同位素质量: 267.00616034
• SMILES: c1cncc(c1)CC(P(=O)(O)O)P(=O)(O)O
• Canonical SMILES: OP(=O)(C(P(=O)(O)O)Cc1cccnc1)O
• InChI: InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14)
• InChIKey: KZMOFWIRXNQJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid
• IUPAC传统名: 1-phosphono-2-(pyridin-3-yl)ethylphosphonic acid
• 别名: P,P'-[2-(3-Pyridinyl)ethylidene]bisphosphonic Acid; [2-(3-Pyridinyl)ethylidene]bisphosphonic Acid; Deoxy Risedronic Acid

登记号

• CAS号: 75755-10-1
• PubChem SID: 162260146
• PubChem CID: 10468166

理论计算性质

• Acid pKa: 1.2030034
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -6.1964455
• LogD (pH = 7.4): -6.3997684
• Log P: -3.6415365
• 摩尔折射率: 55.1581 cm^3
• 极化性: 21.855965 Å^3
• 极化表面积: 127.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D253800

Deoxy Risedronic Acid is the deoxy analogue of pyridinyl biphosphonate bone resorption inhibitor Risedronic Acid (R521500). Deoxy Risedronic Acid can be conjugated to create fluorescent bisphosphonate probes to visualize osteoclast resorption in vitro.

参考文献

• Kashemirov, B. et al.: Bioconj. Chem., 19, 2308 (2008)
• Sietsema, W.K. et al.: Drug Exp. Clin. Res., 15, 389 (2008)
• Szabo, C.M. et al.: J. Med. Chem., 45, 2894 (2008)