[1-hydroxy-1-phosphono-4-(trifluoroacetamido)butyl]phosphonic acid

• ChemBase编号: 179039
• 分子式: C6H12F3NO8P2
• 平均质量: 345.1041116
• 单一同位素质量: 344.99902427
• SMILES: C(CCNC(=O)C(F)(F)F)C(O)(P(=O)(O)O)P(=O)(O)O
• Canonical SMILES: O=C(C(F)(F)F)NCCCC(P(=O)(O)O)(P(=O)(O)O)O
• InChI: InChI=1S/C6H12F3NO8P2/c7-6(8,9)4(11)10-3-1-2-5(12,19(13,14)15)20(16,17)18/h12H,1-3H2,(H,10,11)(H2,13,14,15)(H2,16,17,18)
• InChIKey: GDRCTQDHXBOUOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-hydroxy-1-phosphono-4-(trifluoroacetamido)butyl]phosphonic acid
• IUPAC传统名: 1-hydroxy-1-phosphono-4-(trifluoroacetamido)butylphosphonic acid
• 别名: P,P'-[1-Hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butylidene]bisphosphonic Acid; N-Trifluoroacetyl Alendronic Acid

登记号

• CAS号: 1076199-48-8
• PubChem SID: 164234949
• PubChem CID: 29987725

理论计算性质

• Acid pKa: 0.6912372
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -6.5070467
• LogD (pH = 7.4): -7.4459805
• Log P: -1.8674093
• 摩尔折射率: 57.8278 cm^3
• 极化性: 22.603405 Å^3
• 极化表面积: 164.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T786500

Alendronic Acid (A521250) derivative.

参考文献

• Wang, X.M., et al.: Clin. J. Dent. Res., 3, 26 (2000)
• Woo, T., et al.: Best Pract. Res. Clin. Rheumatol., 15, 469 (2000)
• Benford, H.L., et al.: Bone, 28, 465 (2000)