{1-hydroxy-1-phosphono-2-[(2H4)pyridin-3-yl]ethyl}phosphonic acid

• ChemBase编号: 177477
• 分子式: C7H11NO7P2
• 平均质量: 283.112262
• 单一同位素质量: 283.00107496
• SMILES: c1ccc(cn1)CC(P(=O)(O)O)(P(=O)(O)O)O
• Canonical SMILES: OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
• InChI: InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
• InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-hydroxy-1-phosphono-2-[(^2H₄)pyridin-3-yl]ethyl}phosphonic acid
• IUPAC传统名: 1-hydroxy-1-phosphono-2-[(^2H₄)pyridin-3-yl]ethylphosphonic acid
• 别名: [1-Hydroxy-2-(3-pyridinyl)ethylidene]bis phosphonic Acid-d4; Actonel-d4; NE 58095-d4; Risedronic Acid-d4 (Major)

登记号

• PubChem SID: 164233387
• PubChem CID: 45359099

理论计算性质

• Acid pKa: 0.6802531
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -6.3562384
• LogD (pH = 7.4): -6.7276864
• Log P: -3.3238657
• 摩尔折射率: 57.1247 cm^3
• 极化性: 22.602901 Å^3
• 极化表面积: 148.18 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: Off-White Solid
• 熔点: 190°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - R521502

Labelled Risedronic Acid, a pyridinyl biphosphonate bone resorption inhibitor. This compound may contain up to 50% of the d5 species.

参考文献

• Mortensen, L., et al.: J. Clin. Endocrinol. Metab., 83, 396 (1998)
• Harris, S.T., et al.: J. Am. Med. Assoc., 282, 1344 (1998)
• Boiser, S., et al.: Cancer Res., 60, 2949 (2000)