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117548-22-8 分子结构
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3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid; 4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

ChemBase编号:155813
分子式:C50H30N2O18
平均质量:946.7758
单一同位素质量:946.14936213
SMILES和InChIs

SMILES:
c1cc(c(c(c1)C(=O)ON1C(=O)CCC1=O)c1c2ccc(cc2oc2cc(=O)ccc12)O)C(=O)O.c1cc(c(cc1C(=O)ON1C(=O)CCC1=O)c1c2ccc(cc2oc2cc(=O)ccc12)O)C(=O)O
Canonical SMILES:
O=c1ccc2c(c1)oc1c(c2c2c(cccc2C(=O)ON2C(=O)CCC2=O)C(=O)O)ccc(c1)O.O=c1ccc2c(c1)oc1c(c2c2cc(ccc2C(=O)O)C(=O)ON2C(=O)CCC2=O)ccc(c1)O
InChI:
InChI=1S/2C25H15NO9/c27-13-2-5-16-19(10-13)34-20-11-14(28)3-6-17(20)23(16)18-9-12(1-4-15(18)24(31)32)25(33)35-26-21(29)7-8-22(26)30;27-12-4-6-14-18(10-12)34-19-11-13(28)5-7-15(19)22(14)23-16(24(31)32)2-1-3-17(23)25(33)35-26-20(29)8-9-21(26)30/h1-6,9-11,27H,7-8H2,(H,31,32);1-7,10-11,27H,8-9H2,(H,31,32)
InChIKey:
YVTPVJDECOUTJW-UHFFFAOYSA-N

引用这个纪录

CBID:155813 http://www.chembase.cn/molecule-155813.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid; 4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
IUPAC传统名
3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid; 4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
别名
5(6)-FAM SE
FLUOS
5(6)-Carboxyfluorescein N-hydroxysuccinimide ester
CAS号
117548-22-8
MDL号
MFCD04119713
PubChem SID
162249951
24853087
PubChem CID
16211573

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Sigma Aldrich
21878 external link 加入购物车 请登录
C1609 external link 加入购物车 请登录
数据来源 数据ID
PubChem 16211573 external link

理论计算性质

理论计算性质

JChem
Acid pKa 3.5519955  质子受体
质子供体 LogD (pH = 5.5) 0.13300191 
LogD (pH = 7.4) -2.1558456  Log P 1.8339618 
摩尔折射率 131.2226 cm3 极化性 45.01695 Å3
极化表面积 147.51 Å2 可自由旋转的化学键
里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
DMF: soluble expand 查看数据来源
DMSO: soluble expand 查看数据来源
荧光
λex 492 nm; λem 517 nm in DMF expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
保存温度
-20°C expand 查看数据来源
纯度
≥80% (HPLC) expand 查看数据来源
≥90% (HPLC) expand 查看数据来源
适用性
suitable for fluorescence expand 查看数据来源
产品线
BioReagent expand 查看数据来源
Empirical Formula (Hill Notation)
C25H15NO9 expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  21878 external link
Application
Fluorescent label for primary and secondary amine groups on proteins and other biomolecules.
Has been used to prepare fluorescent derivatives of tubulin and for the preparation of a phenytoin tracer for the determination of this drug in serum and plasma by fluorescence polarization immunoassay (FPIA)
Sigma Aldrich -  C1609 external link
Application
Fluorescent label for primary and secondary amine groups on proteins and other biomolecules.
Has been used to prepare fluorescent derivatives of tubulin and for the preparation of a phenytoin tracer for the determination of this drug in serum and plasma by fluorescence polarization immunoassay (FPIA)
Reacts with primary and secondary amine groups on proteins and other biomolecules.

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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