(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[4-(6-{[(acetyloxy)methoxy]carbonyl}-1H-indol-3-yl)-2-(2-{6-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-2,3-difluorophenoxy}ethoxy)phenyl]amino)acetate

• ChemBase编号: 153100
• 分子式: C46H47F2N3O22
• 平均质量: 1031.8690864
• 单一同位素质量: 1031.2619266
• SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1ccc(cc1OCCOc1c(ccc(c1F)F)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c1c[nH]c2c1ccc(c2)C(=O)OCOC(=O)C
• Canonical SMILES: CC(=O)OCOC(=O)CN(c1ccc(cc1OCCOc1c(ccc(c1F)F)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c1c[nH]c2c1ccc(c2)C(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
• InChI: InChI=1S/C46H47F2N3O22/c1-26(52)64-21-69-40(57)17-50(18-41(58)70-22-65-27(2)53)37-10-7-31(34-16-49-36-14-32(6-8-33(34)36)46(61)73-25-68-30(5)56)15-39(37)62-12-13-63-45-38(11-9-35(47)44(45)48)51(19-42(59)71-23-66-28(3)54)20-43(60)72-24-67-29(4)55/h6-11,14-16,49H,12-13,17-25H2,1-5H3
• InChIKey: VSJCENCIDAGWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[4-(6-{[(acetyloxy)methoxy]carbonyl}-1H-indol-3-yl)-2-(2-{6-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-2,3-difluorophenoxy}ethoxy)phenyl]amino)acetate
• IUPAC传统名: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[4-(6-{[(acetyloxy)methoxy]carbonyl}-1H-indol-3-yl)-2-(2-{6-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-2,3-difluorophenoxy}ethoxy)phenyl]amino)acetate
• 别名: Indo-1FF-AM

登记号

• MDL号: MFCD01867225
• PubChem SID: 24850332; 162247240
• PubChem CID: 4097167

理论计算性质

• Acid pKa: 14.271211
• 质子受体: 14
• 质子供体: 1
• LogD (pH = 5.5): 3.5117111
• LogD (pH = 7.4): 3.5117111
• Log P: 3.5117111
• 摩尔折射率: 235.2927 cm^3
• 极化性: 95.130325 Å^3
• 极化表面积: 303.73 Å^2
• 可自由旋转的化学键: 37
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble
• 荧光: λex 350 nm; λem 435 nm in 0.1 M Tris pH 8.0, esterase; 10 mM Ca2+

安全信息

• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (TLC)
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C46H47F2N3O22

详细说明

Sigma Aldrich - 17088

Features and Benefits
Pale yellow green solid. Cell permeable acetoxymethyl ester (AM) derivative of Indo-1FF with spectral properties similar to the parent compound. A ratiometric dye with the same fluorescent properties and similar applications as Indo-1, but has a lower affinity for calcium, and is insensitive to magnesium1