pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate

• ChemBase编号: 130877
• 分子式: C29H22K5N3O14
• 平均质量: 831.98818
• 单一同位素质量: 830.9287108
• SMILES: Cc1ccc(c(c1)OCCOc1cc2cc(oc2cc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)CN(c1cc2oc(cc2cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C29H27N3O14.5K/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40;;;;;/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;;/q;5*+1/p-5
• InChIKey: HQKWBBCTCLUGSX-UHFFFAOYSA-I

名称和登记号

名称

• IUPAC标准名: pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
• IUPAC传统名: pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
• 别名: 2-[6-[Bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-2-benzofuranyl]-5-oxazolecarboxylic Acid Pentapotassium Salt; FURA-2 Pentapotassium Salt; Fura 2 pentapotassium salt

登记号

• CAS号: 113694-64-7
• MDL号: MFCD00083328
• PubChem SID: 162225155; 24894731; 24850391
• PubChem CID: 6098363

理论计算性质

• Acid pKa: 2.813001
• 质子受体: 15
• 质子供体: 0
• LogD (pH = 5.5): -6.8654613
• LogD (pH = 7.4): -14.359749
• Log P: 1.7244366
• 摩尔折射率: 217.159 cm^3
• 极化性: 58.575737 Å^3
• 极化表面积: 264.76 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble
• 荧光: λex 355 nm; λem 495 nm in 0.1 M Tris pH 8.0, Ca2+

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥80%; ≥95% (TLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C29H22K5N3O14

详细说明

Sigma Aldrich - 17195

Other Notes
A very sensitive fluorescent calcium chelator that exhibits a spectral shift in excitation maxima on binding calcium1,2

Sigma Aldrich - F0763

Application
Cell impermeable fluorescent probe for Ca2+.

Toronto Research Chemicals - F822500

A cell impermeable fluorescent probe for magnesium.

参考文献

• Grynkiewicz, G., et al.: J. Biol. Chem., 260, 3440 (1985)