2-{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)phenyl](carboxymethyl)amino}acetic acid amine

• ChemBase编号: 130782
• 分子式: C35H31Cl2N3O13
• 平均质量: 772.53894
• 单一同位素质量: 771.12339343
• SMILES: c1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCCOc1cc(ccc1N(CC(=O)O)CC(=O)O)c1c2cc(c(cc2oc2cc(=O)c(cc12)Cl)O)Cl.N
• Canonical SMILES: OC(=O)CN(c1ccc(cc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O)c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)O)CC(=O)O.N
• InChI: InChI=1S/C35H28Cl2N2O13.H3N/c36-21-10-19-28(12-25(21)40)52-29-13-26(41)22(37)11-20(29)35(19)18-5-6-24(39(16-33(46)47)17-34(48)49)30(9-18)51-8-7-50-27-4-2-1-3-23(27)38(14-31(42)43)15-32(44)45;/h1-6,9-13,40H,7-8,14-17H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49);1H3
• InChIKey: FNBIDSKDJJRWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)phenyl](carboxymethyl)amino}acetic acid amine
• IUPAC传统名: {[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy}ethoxy)phenyl](carboxymethyl)amino}acetic acid amine
• 别名: Glycine, N-[2-[[[[2-[bis(carboxymethyl) amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxyy]methyl]methyl]oxy]-4-methylphenyl]-N-(carboxymethyl)-pentaammonium salt; Fluo 3 pentaammonium salt

登记号

• CAS号: 3339221-91-9
• MDL号: MFCD00133325
• PubChem SID: 162225060; 24894873
• PubChem CID: 71308334

理论计算性质

• Acid pKa: 3.006507
• 质子受体: 15
• 质子供体: 5
• LogD (pH = 5.5): -4.009354
• LogD (pH = 7.4): -11.018325
• Log P: 3.6637008
• 摩尔折射率: 195.9635 cm^3
• 极化性: 69.82733 Å^3
• 极化表面积: 220.67 Å^2
• 可自由旋转的化学键: 16
• 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: ≥75% (HPLC)

详细说明

Sigma Aldrich - F4897

Application
Cell impermeable fluorescent indicator of intracellular Ca2+; non-fluorescent in the absence of Ca2+, lower binding affinity allows measurement of higher peaks of Ca2+ transients than with FURA-2.