(1-hydroxy-1-phosphonoethyl)phosphonic acid

• ChemBase编号: 948
• 分子式: C2H8O7P2
• 平均质量: 206.028242
• 单一同位素质量: 205.97452586
• SMILES: P(=O)(O)(O)C(P(=O)(O)O)(O)C
• Canonical SMILES: CC(P(=O)(O)O)(P(=O)(O)O)O
• InChI: InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)
• InChIKey: DBVJJBKOTRCVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-hydroxy-1-phosphonoethyl)phosphonic acid
• IUPAC传统名: etidronic acid; (1-hydroxy-1-phosphonoethyl)phosphonic acid
• 商标名: Cintichem Technetium 99m Hedspa; Dequest 2010; Dequest 2015; Dequest Z 010; Didronel; Didronel IV; Ferrofos 510; MPI Stannous Diphosphonate; Osteoscan; Turpinal SL
• 别名: 羟基乙叉二膦酸; 羟基亚乙基二膦酸; 依替膦酸; 乙烷-1-羟基-1,1-二磷酸; Didronel; Etidronate; Acetodiphosphonic acid; Acide etidronique [INN-French]; Acido etidronico [INN-Spanish]; Acidum etidronicum [INN-Latin]; EHDP; Etidronate Disodium; Etidronsaeure; HEDP; Hydroxyethanediphosphonic acid; Oxyethylidenediphosphonic acid; Etidronate; Etidronic acid; HDEPA; OEDFK; Etidronic acid; Etidronic acid; 1-Hydroxyethane-1,1-diphosphonic acid; 1-Hydroxyethylidenebis(phosphonic acid); Ksidifon; Xidiphone; Etidronate; (1-hydroxyethane-1,1-diyl)diphosphonic acid

登记号

• CAS号: 7414-83-7; 2809-21-4
• EC号: 220-552-8
• MDL号: MFCD00070585
• Beilstein号: 1789291
• 默克索引号: 143863
• PubChem SID: 46507694; 24895766; 160964411
• PubChem CID: 3305

理论计算性质

JChem

• Acid pKa: 0.6962425
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -6.886243
• LogD (pH = 7.4): -7.207523
• Log P: -2.2774973
• 摩尔折射率: 34.511 cm^3
• 极化性: 14.175921 Å^3
• 极化表面积: 135.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.77
• LOG S: -1.25
• 溶解度: 1.15e+01 g/l

分子性质

理化性质

• 外观: Powder
• 疏水性(logP): -3.8

安全信息

• 保存条件: -20°C
• RTECS编号: SZ8562100
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3261
• 德国WGK号: 2
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34; 41
• 安全公开号: 26-36/37/39-45; 26-39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H314-H318-H302; H318-H410
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P273-P280-P305 + P351 + P338-P501
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

药理学性质

• 生物活性机理: Bone resorption inhibitor; Chelator; Reduces the number of osteoclasts in active bone turnover-sites

产品相关信息

• 纯度: 96%
• 成盐信息: Free Base
• 适用性: suitable for photographic applications
• 应用领域: This medicine is used to treat Paget's Disease, and to treat conditions of irregular bone growth due to hip fracture or spinal cord injury

详细说明

DrugBank - DB01077

• Drug Groups: approved
• Description: A diphosphonate which affects calcium metabolism. It inhibits ectopic calcification and slows down bone resorption and bone turnover. [PubChem]
• Indication: For the treatment of symptomatic Paget's disease of bone and in the prevention and treatment of heterotopic ossification following total hip replacement or due to spinal cord injury.
• Pharmacology: Etidronic acid is a first generation (non-nitrogenous) bisphosphonate in the same family as clodronate and tiludronate. Etidronic acid affects calcium metabolism and inhibits bone resorption and soft tissue calcification. Of the etidronic acid that is resorbed (from oral preparation) or infused (for intravenous drugs), about 50% is excreted unchanged by the kidney. The remainder has a very high affinity for bone tissue, and is rapidly absorbed onto the bone surface. Etidronic acid has been shown to prevent or delay skeletal-related events and decrease bone pain as well as normalize calcium levels in the presence of hypercalcemia.
• Toxicity: Clinical experience with acute etidronic acid overdosage is extremely limited. Decreases in serum calcium following substantial overdosage may be expected in some patients. Signs and symptoms of hypocalcemia also may occur in some of these patients. Some patients may develop vomiting. In one event, an 18-year-old female who ingested an estimated single dose of 4800 to 6000 mg (67 to 100 mg/kg) of etidronate was reported to be mildly hypocalcemic (7 .5 2 mg/ dl) and experienced paresthesia of the fingers.
• Affected Organisms: Humans and other mammals
• Biotransformation: Not metabolized.
• Absorption: The amount of drug absorbed after an oral dose is approximately 3%.
• Half Life: In normal subjects, plasma half-life of etidronic acid, based on non-compartmental pharmacokinetics is 1 to 6 hours.
• Elimination: Etidronate disodium is not metabolized. Within 24 hours, approximately half the absorbed dose is excreted in urine; the remainder is distributed to bone compartments from which it is slowly eliminated. Unabsorbed drug is excreted intact in the feces.
• External Links: Wikipedia; RxList

Selleck Chemicals - S1857

Research Area: Cancer
Biological Activity:

Sigma Aldrich - H6773

包装
100, 500 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H6773.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

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