distrontium(2+) ion 5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate

• ChemBase编号: 177886
• 分子式: C12H6N2O8SSr2
• 平均质量: 513.48964
• 单一同位素质量: 513.79571016
• SMILES: c1(c(c(sc1C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])C#N)CC(=O)[O-].[Sr+2].[Sr+2]
• Canonical SMILES: N#Cc1c(sc(c1CC(=O)[O-])C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Sr+2].[Sr+2]
• InChI: InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;/q;2*+2/p-4
• InChIKey: XXUZFRDUEGQHOV-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: distrontium(2+) ion 5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate
• IUPAC传统名: distrontium(2+) ion 5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate
• 别名: 5-[Bis(carboxymethyl)amino]-2-carboxy-4-cyano-3-thiopheneacetic Acid Strontium Salt; Distrontium Renelate; Protelos; Protos; S 12911; S 12911-2; Raneic acid, strontium salt; Strontium Ranelate; Strontium 2,2'-((5-carboxylato-4-(carboxylatomethyl)-3-cyanothiophen-2-yl)azanediyl)diacetate

登记号

• CAS号: 135459-87-9
• MDL号: MFCD09038742
• PubChem SID: 164233796
• PubChem CID: 6918182

理论计算性质

• Acid pKa: 1.6335572
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -10.073735
• LogD (pH = 7.4): -13.106741
• Log P: 0.26756102
• 摩尔折射率: 116.3394 cm^3
• 极化性: 27.023872 Å^3
• 极化表面积: 187.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid
• 熔点: >310°C (dec.)

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - S687700

Bone metabolism modulator; inhibits bone resorption while maintaining bone formation. Antiosteoporotic.

参考文献

• Buehler, J., et al.: Bone, 29, 176 (2001)
• Henrotin, Y., et al.: J. Bone Miner. Res.,16, 299 (2001)
• Meunier, P.J., et al.: N. Engl. J. Med., 350, 459 (2001)