disodium hydrogen (1-hydrogen phosphonato-1-hydroxyethyl)phosphonate

• ChemBase编号: 154296
• 分子式: C2H6Na2O7P2
• 平均质量: 249.991902
• 单一同位素质量: 249.93841435
• SMILES: CC(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]
• Canonical SMILES: CC(P(=O)(O)[O-])(P(=O)(O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C2H8O7P2.2Na/c1-2(3,10(4,5)6)11(7,8)9;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2
• InChIKey: GWBBVOVXJZATQQ-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium hydrogen (1-hydrogen phosphonato-1-hydroxyethyl)phosphonate
• IUPAC传统名: disodium hydrogen 1-hydrogen phosphonato-1-hydroxyethylphosphonate
• 别名: P,P'-(1-Hydroxyethylidene)bisphosphonic Acid Sodium Salt; 1-Hydroxyethane-1,1-diphosphonic Acid Disodium Salt; BA 49280E; Calcimux; Didronel; Didronel R; Disodium (1-Hydroxyethylidene)-1,1-bisphosphonate; Disodium Ethanol-1,1-diphosphonate; Disodium Ethydronate; Disodium Etidronate; Etidron; Etidronate Disodium; Fostex NZ 2; Ostedron; Sequion 10Na2; Sodium Ethane-1-hydroxy-1,1-diphosphonate; Sodium Ethidronate; Sodium Ethydronate; Sodium Etidronate; TF 133B; Turpinal 2NZ; Xydifon; Etidronic Acid Disodium Salt; Dihydrogen (1-hydroxyethylidene)bisphosphonate disodium hydrate; Etidronate disodium hydrate

登记号

• CAS号: 7414-83-7; 7414-83-7(anhydrous)
• EC号: 231-025-7
• MDL号: MFCD00152567
• PubChem SID: 162248435
• PubChem CID: 23894

理论计算性质

• Acid pKa: 0.6962425
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.8861957
• LogD (pH = 7.4): -7.2044086
• Log P: -2.2774973
• 摩尔折射率: 32.2676 cm^3
• 极化性: 13.934352 Å^3
• 极化表面积: 140.95 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: H2O: ≥10 mg/mL; Water
• 外观: white solid; White Solid
• 熔点: >300 °C; >300°C

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 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)
• Empirical Formula (Hill Notation): C2H6Na2O7P2 · xH2O

详细说明

Sigma Aldrich - P5248

Biochem/physiol Actions
Bisphosphonate antiresorptive agent. Less potent inhibitor of farnesyl diphosphate synthase (IC50 = 80 μM) as compared to the nitrogen containing bisphosphonates

Toronto Research Chemicals - E935000

Etidronic acid is used as a calcium regulator. Etidronic acid is a bisphosphonate antiresorptive agent.

参考文献

• Francis, M.D., et al.: Science, 165, 1264 (1969)
• Jowsey, J., et al.: J. Lab. Clin. Med. , 76, 126 (1969)
• Altman, R.D.: N. Engl. J. Med., 79, 583 (1985)