tetrapotassium 2-{4-[bis(carboxylatomethyl)amino]-3-(carboxylatomethoxy)phenyl}-1H-indole-6-carboxylate

• ChemBase编号: 132294
• 分子式: C21H14K4N2O9
• 平均质量: 594.73706
• 单一同位素质量: 593.92475676
• SMILES: c1cc(cc2c1cc([nH]2)c1ccc(c(c1)OCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)COc1cc(ccc1N(CC(=O)[O-])CC(=O)[O-])c1[nH]c2c(c1)ccc(c2)C(=O)[O-].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C21H18N2O9.4K/c24-18(25)8-23(9-19(26)27)16-4-3-12(7-17(16)32-10-20(28)29)14-5-11-1-2-13(21(30)31)6-15(11)22-14;;;;/h1-7,22H,8-10H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31);;;;/q;4*+1/p-4
• InChIKey: LQSATJAZEBYDQQ-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: tetrapotassium 2-{4-[bis(carboxylatomethyl)amino]-3-(carboxylatomethoxy)phenyl}-1H-indole-6-carboxylate
• IUPAC传统名: tetrapotassium 2-{4-[bis(carboxylatomethyl)amino]-3-(carboxylatomethoxy)phenyl}-1H-indole-6-carboxylate
• 别名: 2-(4-Amino-3-hydroxyphenyl)indole-6-carboxylic acid N′,N′,O′-triacetic acid tetrapotassium salt; Indo 1 analog tetrapotassium salt; Mag-Indo 1

登记号

• CAS号: 132299-21-9
• MDL号: MFCD00133417
• PubChem SID: 162226571; 24896016
• PubChem CID: 2762664

理论计算性质

• Acid pKa: 3.179123
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): -4.9130406
• LogD (pH = 7.4): -11.190114
• Log P: 1.6811397
• 摩尔折射率: 151.9084 cm^3
• 极化性: 42.847424 Å^3
• 极化表面积: 188.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

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: ~80% (HPLC)

详细说明

Sigma Aldrich - I2889

Application
Cell impermeable fluorescent probe for Mg2+