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

• ChemBase编号: 156310
• 分子式: C28H18F2K5N3O14
• 平均质量: 853.9425264
• 单一同位素质量: 852.89421711
• SMILES: c1cc(c(c(c1N(CC(=O)[O-])CC(=O)[O-])OCCOc1cc2cc(oc2cc1N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])F)F.[K+].[K+].[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)CN(c1cc2oc(cc2cc1OCCOc1c(ccc(c1F)F)N(CC(=O)[O-])CC(=O)[O-])c1ncc(o1)C(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C28H23F2N3O14.5K/c29-14-1-2-15(32(9-21(34)35)10-22(36)37)26(25(14)30)45-4-3-44-18-5-13-6-19(27-31-8-20(47-27)28(42)43)46-17(13)7-16(18)33(11-23(38)39)12-24(40)41;;;;;/h1-2,5-8H,3-4,9-12H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43);;;;;/q;5*+1/p-5
• InChIKey: LZFKAYBOWPHSOE-UHFFFAOYSA-I

名称和登记号

名称

• IUPAC标准名: pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
• IUPAC传统名: pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate
• 别名: Fura-2FF 五钾盐; Fura-2FF pentapotassium salt

登记号

• MDL号: MFCD01866715
• PubChem SID: 162250448; 24850328
• PubChem CID: 16211374

理论计算性质

• Acid pKa: 2.7037609
• 质子受体: 15
• 质子供体: 0
• LogD (pH = 5.5): -7.894434
• LogD (pH = 7.4): -14.934863
• Log P: 1.4964192
• 摩尔折射率: 212.5506 cm^3
• 极化性: 56.45024 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 340 nm; λem 505 nm in 0.1 M Tris pH 8.0, 10 mM 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: ≥95% (TLC)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C28H18F2K5N3O14

详细说明

Sigma Aldrich - 17085

Other Notes
荧光比率技术的探针：对钙比对 Fura-2 具有更低的亲和力，对镁不具有亲和力；吸收：λmax 370nm；发射：λmax 505nm1