[3-amino-1-hydroxy-1-phosphono(2,2,3-2H3)propyl]phosphonic acid

• ChemBase编号: 176215
• 分子式: C3H11NO7P2
• 平均质量: 235.069462
• 单一同位素质量: 235.00107496
• SMILES: C(P(=O)(O)O)(P(=O)(O)O)(O)CCN
• Canonical SMILES: NCCC(P(=O)(O)O)(P(=O)(O)O)O
• InChI: InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
• InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-amino-1-hydroxy-1-phosphono(2,2,3-^2H₃)propyl]phosphonic acid
• IUPAC传统名: 3-amino-1-hydroxy-1-phosphono(2,2,3-^2H₃)propylphosphonic acid
• 别名: Pamidronic Acid-D2 (Major)

登记号

• PubChem SID: 164232125
• PubChem CID: 71751457

理论计算性质

• Acid pKa: 0.6686214
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -6.57873
• LogD (pH = 7.4): -6.9151487
• Log P: -4.536483
• 摩尔折射率: 42.6188 cm^3
• 极化性: 17.42429 Å^3
• 极化表面积: 161.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO

详细说明

Toronto Research Chemicals - P172492

Labelled Pamidronic Acid, a bisphosphonate used as a bone reabsoption inhibitor.Only available as a mixture of deuterated material.

参考文献

• Sissons, C.H., et al.: Oral Microbiol. Immunol., 15, 317 (2000)
• Chen, J.X., et al.: J. Cell Physiol., 186, 116 (2001)