2-(4,5-di{[bis(carboxymethyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

• ChemBase编号: 105421
• 分子式: C30H26N2O13
• 平均质量: 622.53304
• 单一同位素质量: 622.1434889
• SMILES: OC(=O)CN(CC(=O)O)Cc1c2oc3c(CN(CC(=O)O)CC(=O)O)c(=O)ccc3c(c2ccc1O)c1ccccc1C(=O)O
• Canonical SMILES: OC(=O)CN(Cc1c(=O)ccc2c1oc1c(CN(CC(=O)O)CC(=O)O)c(O)ccc1c2c1ccccc1C(=O)O)CC(=O)O
• InChI: InChI=1S/C30H26N2O13/c33-21-7-5-17-27(15-3-1-2-4-16(15)30(43)44)18-6-8-22(34)20(10-32(13-25(39)40)14-26(41)42)29(18)45-28(17)19(21)9-31(11-23(35)36)12-24(37)38/h1-8,33H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
• InChIKey: KCZPYBYJKRURRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-di{[bis(carboxymethyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
• IUPAC传统名: 2-(4,5-di{[bis(carboxymethyl)amino]methyl}-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• 别名: CALCEIN; Fluorescein-methyleneiminodiacetic acid

登记号

• CAS号: 1461-15-0
• EC号: 215-957-1
• PubChem SID: 162092552
• PubChem CID: 4626045

理论计算性质

• Acid pKa: 1.9029943
• 质子受体: 15
• 质子供体: 6
• LogD (pH = 5.5): -10.773108
• LogD (pH = 7.4): -16.955961
• Log P: -3.7663355
• 摩尔折射率: 164.1523 cm^3
• 极化性: 58.18366 Å^3
• 极化表面积: 239.51 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: R:36/37/38
• 安全公开号: S:20-25-26-37/39

产品相关信息

• 级别: REAGENT

详细说明

MP Biomedicals - 02195087

Reagent Grade
Indicator for the determination of calcium by titration with EDTA. Suitable for fluorometric determination of calcium.

MP Biomedicals - 02190167

Suitable for fluorometric determination of calcium and EDTA titration of calcium in the presence of magnesium.

参考文献

• Diehl, H., and Ellingboe, J.L., Anal. Chem. , 28 : 882, (1956).
• Diehl, H., and Ellingboe, J.L., Anal. Chem. , 28 : 882, (1956)
• Wallach, D.F.H., et al., Anal. Chem. , 31 : 456, (1959).