2-[({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid

• ChemBase编号: 103133
• 分子式: C32H32N2O12
• 平均质量: 636.60268
• 单一同位素质量: 636.19552447
• SMILES: Cc1c(O)c(CN(CC(=O)O)CC(=O)O)cc(c1)C1(OC(=O)c2c1cccc2)c1cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c1
• Canonical SMILES: OC(=O)CN(Cc1cc(cc(c1O)C)C1(OC(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)O)CC(=O)O)O)CC(=O)O
• InChI: InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
• InChIKey: IYZPEGVSBUNMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid
• IUPAC传统名: [({5-[1-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid
• 别名: 二甲苯酞-双亚氨基二乙酸; 邻甲酚酞-3′,3′′-双甲基亚氨基二乙酸; 邻甲酚酞络合剂; 酞紫; 金属酞; 邻甲酚酞络合酮; 邻甲酚酞络合酮, 指示剂级; METALPHTHALEIN I; o-Cresolphthalein-3′,3′′-bis-methyleneiminodiacetic acid; o-Cresolphthalexon; Metal phthalein; Phthalein purple; Xylenylphthalein-bisiminodiacetic acid; o-Cresolphthalein-3',3''-bis-methyleneiminodiacetic acid; o-CRESOLPHTHALEIN COMPLEXONE; o-Cresolphthalein Complexone; Phthalein complexone; o-Cresolphthalein complexone, indicator grade

登记号

• CAS号: 2411-89-4
• EC号: 219-318-8
• MDL号: MFCD00005911
• Beilstein号: 381994
• PubChem SID: 162103114; 24883072; 24898682
• PubChem CID: 75485

理论计算性质

• Acid pKa: 1.9162389
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): -7.1369123
• LogD (pH = 7.4): -9.696916
• Log P: -2.7266533
• 摩尔折射率: 162.5435 cm^3
• 极化性: 61.635426 Å^3
• 极化表面积: 222.44 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: white powder
• 熔点: 181-185 °C (dec.)(lit.); 181-185°C; ca 198°C dec.
• 紫外吸收波长: λmax 377 nm (2nd); λmax 575 nm

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: indicator (for complexometry)
• 燃烧残渣: ~1%
• Empirical Formula (Hill Notation): C32H32N2O12

详细说明

MP Biomedicals - 05201367

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150723

Reagent for determination of calcium in serum.

Sigma Aldrich - 188190

包装
25 g in glass bottle

Sigma Aldrich - 64000

General description
请访问 滴定中心 了解更多信息。
Other Notes
通过络合滴定检测镁、钙、锶、钡和 SO42- 的指示剂1；用于检测血清钙的试剂2,3；痕量金属离子螯合离子色谱的金属显色配体4

Sigma Aldrich - P5631

包装
1, 5, 10, 25, 100 g in glass bottle

参考文献

• Indicator for complexometric titration of Mg, Ca, Sr and Ba: Helv. Chim. Acta, 72, 113 (1954).