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

• ChemBase编号: 178651
• 分子式: C7H7ClNa2O6P2S
• 平均质量: 362.571942
• 单一同位素质量: 361.89224845
• SMILES: P(=O)(C(P(=O)(O)[O-])Sc1ccc(cc1)Cl)(O)[O-].[Na+].[Na+]
• Canonical SMILES: Clc1ccc(cc1)SC(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C7H9ClO6P2S.2Na/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);;/q;2*+1/p-2
• InChIKey: SKUHWSDHMJMHIW-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium hydrogen {[(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methyl}phosphonate
• IUPAC传统名: disodium hydrogen [(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methylphosphonate
• 别名: [[(4-Chlorophenyl)thio]methylene]biphosphonic Acid Disodium Salt; Disodium Tiludronate; SR 41319B; SR 41319G; Skelid; Tiludronate Disodium; Tiludronic Acid Disodium Salt

登记号

• CAS号: 149845-07-8
• PubChem SID: 164234561
• PubChem CID: 60936

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: Water
• 外观: Fine White to Off-White Crystalline Powder
• 熔点: >300°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T441250

A biphosphonate bone resorption inhibitor.

参考文献

• Fraser, W.D., et al.: Postgrad. Med. J., 73, 496 (1997)