(7-amino-1-hydroxy-1-phosphonoheptyl)phosphonic acid

• ChemBase编号: 154482
• 分子式: C7H19NO7P2
• 平均质量: 291.175782
• 单一同位素质量: 291.06367521
• SMILES: C(CCCN)CCC(O)(P(=O)(O)O)P(=O)(O)O
• Canonical SMILES: NCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
• InChI: InChI=1S/C7H19NO7P2/c8-6-4-2-1-3-5-7(9,16(10,11)12)17(13,14)15/h9H,1-6,8H2,(H2,10,11,12)(H2,13,14,15)
• InChIKey: UOMIORXFWHTSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-amino-1-hydroxy-1-phosphonoheptyl)phosphonic acid
• IUPAC传统名: 7-amino-1-hydroxy-1-phosphonoheptylphosphonic acid
• 别名: 6-Amino-1-hydroxyhexylidene bisphosphonic acid; Neridronic acid; Nerixia; Neridronate

登记号

• CAS号: 79778-41-9
• MDL号: MFCD00866995
• PubChem SID: 24724553; 162248621
• PubChem CID: 16078991

理论计算性质

• Acid pKa: 0.6912523
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -4.9704494
• LogD (pH = 7.4): -5.2947764
• Log P: -2.93034
• 摩尔折射率: 61.1768 cm^3
• 极化性: 24.54569 Å^3
• 极化表面积: 161.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >5 mg/mL
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (NMR)
• 简要说明: may contain <1% (w/w) inorganic salts
• Empirical Formula (Hill Notation): C6H17NO7P2

详细说明

Sigma Aldrich - N6037

Biochem/physiol Actions
Neridronate is a bone resorption inhibitor. It is used to treat Osteogenesis Imperfecta, an "orphan disease" characterized by a fragility of the bone enough to be named the "illness of bones of crystal".