2-{[2-(2-{2-[bis(carboxymethyl)amino]-5-bromophenoxy}ethoxy)-4-bromophenyl](carboxymethyl)amino}acetic acid

• ChemBase编号: 158505
• 分子式: C22H22Br2N2O10
• 平均质量: 634.22548
• 单一同位素质量: 631.96411891
• SMILES: c1cc(c(cc1Br)OCCOc1cc(ccc1N(CC(=O)O)CC(=O)O)Br)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(c1ccc(cc1OCCOc1cc(Br)ccc1N(CC(=O)O)CC(=O)O)Br)CC(=O)O
• InChI: InChI=1S/C22H22Br2N2O10/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
• InChIKey: KCTRRYZOCJDOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-{2-[bis(carboxymethyl)amino]-5-bromophenoxy}ethoxy)-4-bromophenyl](carboxymethyl)amino}acetic acid
• IUPAC传统名: dibromo-bapta
• 别名: 5,5'-二溴-BAPTA; 1,2-Bis(2-amino-5-bromophenoxy)ethane-N,N,N',N'-tetraacetic acid; 5,5'-Dibromo-BAPTA; 5,5′-Dibromo-BAPTA; 1,2-Bis(2-amino-5-bromophenoxy)ethane-N,N,N′,N′-tetraacetic acid

登记号

• CAS号: 73630-11-2
• MDL号: MFCD00036169
• PubChem SID: 162252641
• PubChem CID: 3081001

理论计算性质

• Acid pKa: 2.4201853
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): -6.5051417
• LogD (pH = 7.4): -10.727582
• Log P: 3.1251504
• 摩尔折射率: 131.5146 cm^3
• 极化性: 50.328186 Å^3
• 极化表面积: 174.14 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 172-178°C; 190-195 °C (dec.)

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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C22H22Br2N2O10

详细说明

Sigma Aldrich - 14505

Other Notes
Calcium buffer and chelator with a weaker affinity for calcium than BAPTA, hence better suited for buffering high concentrations of calcium both inside and outside of cells (spectrophotometric monitoring):1,2