disodium hydrogen [dichloro(hydrogen phosphonato)methyl]phosphonate

• ChemBase编号: 133214
• 分子式: CH2Cl2Na2O6P2
• 平均质量: 288.856042
• 单一同位素质量: 287.84990497
• SMILES: C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.[Na+].[Na+]
• Canonical SMILES: ClC(P(=O)(O)[O-])(P(=O)(O)[O-])Cl.[Na+].[Na+]
• InChI: InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2
• InChIKey: HJKBJIYDJLVSAO-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium hydrogen [dichloro(hydrogen phosphonato)methyl]phosphonate
• IUPAC传统名: disodium clondronate(2-)
• 别名: Cl2MDP; Clodronate disodium; Clodronic acid disodium salt; DMDP; Dichloromethylenediphosphonic acid disodium salt; Clodronate Disodium

登记号

• CAS号: 22560-50-5; 22560-50-5,10596-23-3(freebase)
• EC号: 245-078-9
• MDL号: MFCD01632786
• PubChem SID: 162227491; 24278371
• PubChem CID: 31195

理论计算性质

• Acid pKa: 0.6193091
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6775103
• LogD (pH = 7.4): -5.0347495
• Log P: -0.06669456
• 摩尔折射率: 35.9702 cm^3
• 极化性: 15.417845 Å^3
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: SZ7640700
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: Others
• 相关基因信息: rat ... Man2a1(25478), Si(497756)

产品相关信息

• 成盐信息: Sodium Salt
• 产品质量级别: PREMIUM

详细说明

Sigma Aldrich - D4434

Biochem/physiol Actions
Analog of pyrophosphate ion that inhibits the osteoclastic activity leading to bone resorption and osteoporosis. The compound is used in cancer research, especially in skeletal metastases and breast carcinoma.1,2 When entrapped in liposomes, it is used for macrophage-selective depletion (macrophage "suicide" technique), especially in spleen and liver.3 Found also to inhibit collagenase and matrix metalloproteinase1.4