calcium magnesium(2+) ion 5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid

• ChemBase编号: 130843
• 分子式: C29H37CaMgN3O6++++
• 平均质量: 588.00358
• 单一同位素质量: 587.2158686
• SMILES: CC1CCC2(C(CC(C(O2)C(C)C(=O)c2ccc[nH]2)C)C)OC1Cc1nc2c(o1)ccc(c2C(=O)O)NC.[Mg+2].[Ca+2]
• Canonical SMILES: CNc1ccc2c(c1C(=O)O)nc(o2)CC1OC2(CCC1C)OC(C(CC2C)C)C(C(=O)c1ccc[nH]1)C.[Mg+2].[Ca+2]
• InChI: InChI=1S/C29H37N3O6.Ca.Mg/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35;;/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35);;/q;2*+2
• InChIKey: HKVXGTQLKZNXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: calcium magnesium(2+) ion 5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid
• IUPAC传统名: calcium magnesium(2+) ion calcimycin
• 别名: 钙离子载体 A23187 混合钙镁盐; Calcimycin; Calcium Ionophore mixed calcium magnesium salt; Calcium Ionophore A23187 mixed calcium magnesium salt

登记号

• MDL号: MFCD00213962
• PubChem SID: 24892691; 24892759; 162225121
• PubChem CID: 16219126

理论计算性质

• Acid pKa: -0.7834525
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.7492297
• LogD (pH = 7.4): 1.8907063
• Log P: 4.366499
• 摩尔折射率: 142.672 cm^3
• 极化性: 55.82371 Å^3
• 极化表面积: 126.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36/37
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - C4403

Application
Ionophore highly selective for Ca2+. Potentiates responses to NMDA but not to quisqualate. In cell culture, stimulates nitric oxide production by calmodulin-dependent constitutive nitric oxide synthase.
Other Notes
Ca and Mg contents may vary; actual content given on label.

Sigma Aldrich - C5149

Application
Ionophore highly selective for Ca2+. Potentiates responses to NMDA but not to quisqualate. In cell culture, stimulates nitric oxide production by calmodulin-dependent constitutive nitric oxide synthase.