sodium hydrogen (6-amino-1-hydroxy-1-phosphonohexyl)phosphonate

• ChemBase编号: 175077
• 分子式: C6H16NNaO7P2
• 平均质量: 299.131032
• 单一同位素质量: 299.0299694
• SMILES: C(O)(CCCCCN)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
• Canonical SMILES: NCCCCCC(P(=O)(O)O)(P(=O)(O)[O-])O.[Na+]
• InChI: InChI=1S/C6H17NO7P2.Na/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14;/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14);/q;+1/p-1
• InChIKey: MHYULJPRWPTMTD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium hydrogen (6-amino-1-hydroxy-1-phosphonohexyl)phosphonate
• IUPAC传统名: sodium hydrogen 6-amino-1-hydroxy-1-phosphonohexylphosphonate
• 别名: Nerixia Sodium Salt; 6-Amino-1-hydroxy-1,1-hexanediphosphonic Acid Monosodium Salt; P,P'-(6-Amino-1-hydroxyhexylidene)bisphosphonic Acid Sodium Salt; Neridronate Sodium Salt

登记号

• CAS号: 80729-79-9
• PubChem SID: 164230987
• PubChem CID: 23669954

理论计算性质

• Acid pKa: 0.69125223
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -5.3906393
• LogD (pH = 7.4): -5.7117844
• Log P: -3.3505793
• 摩尔折射率: 55.4541 cm^3
• 极化性: 22.635477 Å^3
• 极化表面积: 164.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Hygroscopic

详细说明

Toronto Research Chemicals - N390025

A biphosphonate bone resorption inhibitor. Used as a treatment for osteogenesis imperfecta.