sodium hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate

• ChemBase编号: 154078
• 分子式: C9H22NNaO7P2
• 平均质量: 341.210772
• 单一同位素质量: 341.07691959
• SMILES: CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
• Canonical SMILES: CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)[O-])O)C.[Na+]
• InChI: InChI=1S/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);/q;+1/p-1
• InChIKey: LXLBEOAZMZAZND-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate
• IUPAC传统名: sodium hydrogen 1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropylphosphonate
• 别名: (1-Hydroxy-3-(methylpentylamino)propylidene)bisphosphonic acid 钠 一水合物; Ibandronate 钠 一水合物; Bondronat; Boniva; (1-Hydroxy-3-(methylpentylamino)propylidene)bisphosphonic acid sodium; Ibandronate sodium salt

登记号

• CAS号: 138844-81-2
• MDL号: MFCD07197214
• PubChem SID: 162248217
• PubChem CID: 23670359

理论计算性质

• Acid pKa: 0.6608223
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -4.5242367
• LogD (pH = 7.4): -4.860867
• Log P: -2.4814348
• 摩尔折射率: 70.041 cm^3
• 极化性: 28.026436 Å^3
• 极化表面积: 141.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: >10 mg/mL
• 外观: white solid

安全信息

• 保存条件: protect from light
• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (NMR)
• Empirical Formula (Hill Notation): C9H22NNaO7P2

详细说明

Sigma Aldrich - I5784

Biochem/physiol Actions
Ibandronate sodium inhibits farnesyl diphosphate synthase (IC50 = 20 nM). Ibandronate sodium is also a bone resorption inhibitor. It has been investigated for in vitro anti-tumor effects, such as apoptosis induction, inhibitor of cell growth, inhibition of invasive behavior, and inhibition of angiogenesis and for its in vivo role in various cancers including breast and prostate cancers.