disodium 2-[(7'-{[(carboxylatomethyl)(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-ylmethyl)(carboxymethyl)amino]acetate

• ChemBase编号: 158267
• 分子式: C30H24N2Na2O13
• 平均质量: 666.4967
• 单一同位素质量: 666.1073774
• SMILES: c1ccc2c(c1)C(=O)OC12c2cc(c(cc2Oc2c1cc(c(c2)O)CN(CC(=O)O)CC(=O)[O-])O)CN(CC(=O)O)CC(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)CC(=O)[O-])CC(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C30H26N2O13.2Na/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42;;/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;/q;2*+1/p-2
• InChIKey: ZPDXOJYVKULICC-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 2-[(7'-{[(carboxylatomethyl)(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-ylmethyl)(carboxymethyl)amino]acetate
• IUPAC传统名: disodium 2-[(7'-{[(carboxylatomethyl)(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-ylmethyl)(carboxymethyl)amino]acetate
• 别名: 钙黄绿素钠盐,大约2-3 Na; 双[N,N-di(羧甲基)氨基甲基]荧光素 二钠盐; 荧光素-双甲基亚氨基二乙酸 二钠盐; 钙黄绿素 二钠盐; Bis[N,N-bis(carboxymethyl)aminomethyl]fluorescein sodium salt; Fluorexon; Calcein sodium salt, ca 2-3 Na; Bis[N,N-di(carboxymethyl)aminomethyl]fluorescein disodium salt; Fluorescein-bismethyliminodiacetic acid disodium salt; Calcein disodium salt

登记号

• CAS号: 108750-13-6
• MDL号: MFCD00082336; MFCD00005049
• PubChem SID: 24852627; 162252403
• PubChem CID: 71312636

理论计算性质

• Acid pKa: 1.5097446
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): -9.421089
• LogD (pH = 7.4): -11.636802
• Log P: -4.0441694
• 摩尔折射率: 174.3181 cm^3
• 极化性: 57.973663 Å^3
• 极化表面积: 237.33 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 494 nm; λem 517 nm (pH 9.0)

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: for complexometry
• Empirical Formula (Hill Notation): C30H24N2Na2O13

详细说明

Sigma Aldrich - 21030

General description
请访问 滴定中心 了解更多信息。
Other Notes
络合滴定法检测钙和镁的指示剂1,2；测定生物体系中的钙3

参考文献

• Reagent for complexometric determination of Ca and Mg: Analyst, 82, 284 (1957); 83, 188 (1958).