disodium hydrate hydrogen {[(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methyl}phosphonate

• ChemBase编号: 154711
• 分子式: C7H9ClNa2O7P2S
• 平均质量: 380.587222
• 单一同位素质量: 379.90281313
• SMILES: c1cc(ccc1SC(P(=O)(O)[O-])P(=O)(O)[O-])Cl.O.[Na+].[Na+]
• Canonical SMILES: Clc1ccc(cc1)SC(P(=O)(O)[O-])P(=O)(O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C7H9ClO6P2S.2Na.H2O/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14;;;/h1-4,7H,(H2,9,10,11)(H2,12,13,14);;;1H2/q;2*+1;/p-2
• InChIKey: SZVJRJRMQCKFON-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium hydrate hydrogen {[(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methyl}phosphonate
• IUPAC传统名: disodium hydrate hydrogen [(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methylphosphonate
• 别名: Skelid; Tiludronic acid disodium; [[(4-Chlorophenyl)thio]methylene]bisphosphonic acid disodium salt hydrate; Tiludronate disodium salt hydrate

登记号

• CAS号: 89987-06-4(freeacid)
• MDL号: MFCD16872037
• PubChem SID: 162248849
• PubChem CID: 71311949

理论计算性质

• Acid pKa: 1.0278608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2755527
• LogD (pH = 7.4): -3.4726906
• Log P: 1.3220819
• 摩尔折射率: 62.8637 cm^3
• 极化性: 25.631977 Å^3
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: desiccated
• 德国WGK号: 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C7H7ClNa2O6P2S · xH2O

详细说明

Sigma Aldrich - T4580

Biochem/physiol Actions
Tiludronate is a bisphosphonate bone resorption inhibitor. Tiludronate inhibits protein-tyrosine-phosphatase, leading to detachment of osteoclasts from the bone surface. It also inhibits the osteoclastic proton pump and is used to treat Paget′s disease.