sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate

• ChemBase编号: 44445
• 分子式: C4H12NNaO7P2
• 平均质量: 271.077872
• 单一同位素质量: 270.99866927
• SMILES: C(P(=O)([O-])O)(P(=O)(O)O)(O)CCCN.[Na+]
• Canonical SMILES: NCCCC(P(=O)(O)O)(P(=O)(O)[O-])O.[Na+]
• InChI: InChI=1S/C4H13NO7P2.Na/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);/q;+1/p-1
• InChIKey: CAKRAHQRJGUPIG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate
• IUPAC传统名: sodium alendronate(1-)
• 别名: sodium (R)-hydrogen(4-amino-1-hydroxy-1-phosphonobutyl)phosphonate; Alendronate sodium; P,P'-(4-Amino-1-hydroxybutylidene)bisphosphonic Acid Sodium Salt Hydrate; Alendronate Monosodium Trihydrate; Alendronate Sodium Hydrate; Alendronic Acid Monosodium Salt Trihydrate; Monosodium Alendronate Trihydrate; Sodium Alendronate Hydrate; Alendronic Acid Monosodium Salt Trihydrate

登记号

• CAS号: 129318-43-0; 121268-17-5
• MDL号: MFCD01861681
• PubChem SID: 162049208
• PubChem CID: 16760285

理论计算性质

• Acid pKa: 0.69048136
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -6.2311473
• LogD (pH = 7.4): -6.5533237
• Log P: -4.190998
• 摩尔折射率: 46.2521 cm^3
• 极化性: 19.072546 Å^3
• 极化表面积: 164.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: >245°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >98%
• 成盐信息: Na+

详细说明

Toronto Research Chemicals - A521250

A bisphosphonate used as a bone reabsoption inhibitor.

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)