[dichloro(phosphono)methyl]phosphonic acid

• ChemBase编号: 601
• 分子式: CH4Cl2O6P2
• 平均质量: 244.892382
• 单一同位素质量: 243.88601647
• SMILES: ClC(Cl)(P(=O)(O)O)P(=O)(O)O
• Canonical SMILES: ClC(P(=O)(O)O)(P(=O)(O)O)Cl
• InChI: InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)
• InChIKey: ACSIXWWBWUQEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [dichloro(phosphono)methyl]phosphonic acid
• IUPAC传统名: clodronate
• 商标名: Acide Clodronique [INN-French]; Acido Clodronico [INN-Spanish]; Acidum Clodronicum [INN-Latin]; Bonefos; Clasteon; Dichloromethanediphosphonic acid; Dichloromethylidene diphosphonate; Loron; Ostac
• 别名: clodronate; Clodronate

登记号

• CAS号: 10596-23-3
• PubChem SID: 46508646; 160964064
• PubChem CID: 25419

理论计算性质

JChem

• Acid pKa: 0.6193091
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.6775923
• LogD (pH = 7.4): -5.0399384
• Log P: -0.06669456
• 摩尔折射率: 38.2136 cm^3
• 极化性: 15.668829 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

ALOGPS 2.1

• Log P: 0.16
• LOG S: -1.52
• 溶解度: 7.47e+00 g/l

分子性质

理化性质

• 溶解度: 395 mg/L
• 疏水性(logP): -2.4

详细说明

DrugBank - DB00720

• Drug Groups: approved; investigational
• Description: A diphosphonate which affects calcium metabolism. It inhibits bone resorption and soft tissue calcification. [PubChem]
• Indication: For the management of hypercalcemia of malignancy and as an adjunct in the management of osteolysis resulting from bone metastases of malignant tumors.
• Pharmacology: Clodronate is a first generation (non-nitrogenous) bisphosphonate in the same family as etidronate and tiludronate. Clodronate affects calcium metabolism and inhibits bone resorption and soft tissue calcification. Of the clodronate 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. Clodronate 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: 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.
• Affected Organisms: Humans and other mammals
• Biotransformation: Clodronate is not metabolized in humans.
• Absorption: After oral administration, absorption is estimated at 1–3% of the ingested dose because of the low uptake from the gastrointestinal tract.
• Half Life: Approximately 13 hours.
• Protein Binding: 2%-36%
• External Links: Wikipedia