(phosphonomethyl)phosphonic acid

• ChemBase编号: 75000
• 分子式: CH6O6P2
• 平均质量: 176.002262
• 单一同位素质量: 175.96396117
• SMILES: P(=O)(O)(O)CP(=O)(O)O
• Canonical SMILES: OP(=O)(CP(=O)(O)O)O
• InChI: InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)
• InChIKey: MBKDYNNUVRNNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (phosphonomethyl)phosphonic acid
• IUPAC传统名: methylene diphosphonate
• 别名: 亚甲磷酸; 亚甲基二膦酸; Methylenediphosphonic acid; Medronic acid; Methylenebisphosphonic acid; Methylenediphosphonic acid; Methylenebiphosphonic Acid; Methanebisphosphonic Acid; Bis(dihydroxyphosphoryl)methane; Methanediphosphonic acid; Methylenebis(phosphonic acid); Methylene diphosphonate; Medronate; Phosphonomethylphosphonic acid; MDP; Medronic acid

登记号

• CAS号: 1984-15-2
• EC号: 217-851-0
• MDL号: MFCD00002139
• Beilstein号: 1708494
• 默克索引号: 145792
• PubChem SID: 24897338; 24883203; 162039918
• PubChem CID: 16124
• CHEMBL: 180570
• Chemspider ID: 15308
• KEGG ID: D04887
• 维基百科标题: Medronic_acid

理论计算性质

• Acid pKa: 1.2687747
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.939664
• LogD (pH = 7.4): -7.087618
• Log P: -2.3549147
• 摩尔折射率: 27.8785 cm^3
• 极化性: 11.678405 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Crystalline; White Solid
• 熔点: 186-188°C; 197-199 °C(lit.); 197-204°C; 199–200 °C; 201-205 °C; 202-204°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Corrosive/Harmful/Light Sensitive/Store at -20°C
• RTECS编号: SZ9138000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• 半数致死量: 45-50 mg/kg (i.v., mice, rabbits)
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥99%; ≥99.0% (T); 97%; 98%; 99+%
• 杂质: <0.5% methyl alcohol; 1% ethyl alcohol
• 线性分子式: CH2[P(O)(OH)2]2

详细说明

Sigma Aldrich - 64255

Other Notes
This isosteric compound of pyrophosphate is used for preparing analogues of natural di- and triphosphates1,2; 99mTc-complex is employed in nuclear medicine for scintigraphy3,4; used for caries, dental calculus and plaque inhibition.

Sigma Aldrich - M9508

包装
1, 5, 10 g in glass bottle
250 mg in glass bottle

Toronto Research Chemicals - M203500

Radioactive imaging agent.

参考文献

• Subramanian, G., et al.: J. Nucl. Med., 16, 744 (1975)
• Rosenthall, L., et al.: Clin. Nucl. Med., 2, 232 (1975)
• Bull, U., et al.: Br. J. Radiol., 50, 629 (1975)
• Garty, I., et al.: Clin. Nucl. Med., 14, 515 (1989)
• The Tc complex is used in bone scintigraphy.
• Used as an analogue of inorganic pyrophosphate for preparation of analogues of natural di- and tri-phosphates. See, e.g.: J. Org. Chem., 44, 3997 (1979). Review: Chem. Rev., 77, 872 (1977).