2-{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid

• ChemBase编号: 127445
• 分子式: C36H30Cl2N2O13
• 平均质量: 769.535
• 单一同位素质量: 768.11249439
• SMILES: O=C(O)CN(c1ccc(cc1OCCOc1c(N(CC(=O)O)CC(=O)O)ccc(c2c3c(oc4c2cc(Cl)c(=O)c4)cc(O)c(Cl)c3)c1)C)CC(=O)O
• Canonical SMILES: OC(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)O)CC(=O)O)c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)O)CC(=O)O
• InChI: InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
• InChIKey: OZLGRUXZXMRXGP-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)-4-methylphenyl](carboxymethyl)amino}acetic acid
• IUPAC传统名: fluo-3-AM
• 别名: 4-(2,7-Dichloro-6-hydroxy-3-oxo-9-xanthenyl)-4′-methyl-2,2′-(ethylenedioxy)dianiline-N,N,N′,N′-tetraacetic acid; Fluo-3; Fluo-3

登记号

• CAS号: 123632-39-3
• MDL号: MFCD00083337
• PubChem SID: 162221766
• PubChem CID: 104978
• CHEMBL: 509919
• Chemspider ID: 94730
• 维基百科标题: Fluo-3

理论计算性质

• Acid pKa: 3.0355244
• 质子受体: 15
• 质子供体: 5
• LogD (pH = 5.5): -3.3127625
• LogD (pH = 7.4): -10.421281
• Log P: 4.1805806
• 摩尔折射率: 201.0047 cm^3
• 极化性: 71.57585 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

理化性质

• 溶解度: H2O: soluble
• 荧光: λex 506 nm; λem 526 nm in 0.1 M Tris pH 8.0, esterase 30 mM Ca2+

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: ~70%
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C36H30Cl2N2O13

详细说明

Sigma Aldrich - 46393

Other Notes
Fluorescent indicator for calcium used in flow cytometry. Fluorescence intensity increases about 40-fold after calcium binding1,2