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569-58-4 分子结构
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5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid triamine

ChemBase编号:81618
分子式:C22H23N3O9
平均质量:473.43272
单一同位素质量:473.14342933
SMILES和InChIs

SMILES:
Oc1c(cc(cc1)/C(=C\1/C=C(C(=O)C=C1)C(=O)O)/c1cc(c(cc1)O)C(=O)O)C(=O)O.N.N.N
Canonical SMILES:
OC(=O)C1=C/C(=C(/c2ccc(c(c2)C(=O)O)O)\c2ccc(c(c2)C(=O)O)O)/C=CC1=O.N.N.N
InChI:
InChI=1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3
InChIKey:
AIPNSHNRCQOTRI-UHFFFAOYSA-N

引用这个纪录

CBID:81618 http://www.chembase.cn/molecule-81618.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
5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid triamine
IUPAC传统名
aurintricarboxylic acid triamine
别名
金精三羧酸 铵盐
Aluminon
铝试剂
Ammonium aurintricarboxylate
Aluminon
C.I. 43810
Aluminon
AURINTRICARBOXYLIC ACID
ATA
Aurintricarboxylic acid ammonium salt
Aurintricarboxylic acid ammonium salt
Aluminon
Aurintricarboxylic acid triammonium salt
CAS号
569-58-4
EC号
209-319-1
MDL号
MFCD00040925
Beilstein号
3900820
默克索引号
14322
PubChem SID
24890803
24890465
162068737
24846883
PubChem CID
13710524
Color Index Number
43810

理论计算性质

理论计算性质

JChem
Acid pKa 2.30886  质子受体
质子供体 LogD (pH = 5.5) -3.3771243 
LogD (pH = 7.4) -6.296875  Log P 4.0548306 
摩尔折射率 118.6298 cm3 极化性 39.86178 Å3
极化表面积 169.43 Å2 可自由旋转的化学键
里宾斯基五规则 true 

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)
外观
powder expand 查看数据来源
熔点
220-225 °C (dec.)(lit.) expand 查看数据来源
220-225°C (decomposes) expand 查看数据来源
220-225°C dec. expand 查看数据来源
紫外吸收波长
λmax 450 nm expand 查看数据来源
λmax 522 nm (2nd) expand 查看数据来源
保存条件
Room Temperature (15-30°C) expand 查看数据来源
保存注意事项
Irritant expand 查看数据来源
RTECS编号
GU4800000 expand 查看数据来源
欧盟危险性物质标志
刺激性(Irritant) 刺激性(Irritant) (Xi) 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
下载链接 expand 查看数据来源
德国WGK号
2 expand 查看数据来源
危险公开号
36/38 expand 查看数据来源
R:36/37/38 expand 查看数据来源
安全公开号
26-36 expand 查看数据来源
26-37 expand 查看数据来源
S:20-25-26-37/39 expand 查看数据来源
TSCA收录
expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H315-H319 expand 查看数据来源
GHS警示性声明
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand 查看数据来源
P305 + P351 + P338 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Gloves expand 查看数据来源
纯度
~80% (T) expand 查看数据来源
级别
ACS reagent expand 查看数据来源
JIS special grade expand 查看数据来源
p.a. expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
燃烧残渣
≤0.2% expand 查看数据来源
≤0.2% (as SO4) expand 查看数据来源
杂质
≤0.1% insolubles expand 查看数据来源
品质说明
for the determination of Al, F- expand 查看数据来源
线性分子式
C22H14O9 · 3NH3 expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals -  02154801 external link
(C.I. 43810; Aluminon) Triammonium Salt
Sigma Aldrich -  A0885 external link
Other Notes
May contain a substantial amount of polymeric material.
包装
25 g in glass bottle
Biochem/physiol Actions
Aurintricarboxylic acid readily polymerizes in aqueous solution, forming a stable free radical that inhibits protein-nucleic acid interactions1. It is a potent inhibitor of ribonuclease1 and topoisomerase II2 by preventing the binding of the nucleic acid to the enzyme. It stimulates tyrosine phosphorylation processes including the Jak2/STAT5 pathway in NB2 lymphoma cells3, ErbB4 in neuroblastoma cells4, and MAP kinases, Shc proteins, phosphatidylinositide 3-kinase and phospholipase C in PC12 cells5. Aurintricarboxylic acid inhibits apoptosis in many cell types. Its neuroprotective effect, perhaps due to its ability to prevent down-regulation of Ca2+ impermeable GluR2 receptors6 or to its ability to inhibit calpain, a Ca2+-activated protease that is activated during apoptosis7.
Sigma Aldrich -  11360 external link
Application
for the determination of Al, Ga, Se, Th
Other Notes
May contain a substantial amount of polymeric material.
Biochem/physiol Actions
Aurintricarboxylic acid readily polymerizes in aqueous solution, forming a stable free radical that inhibits protein-nucleic acid interactions1. It is a potent inhibitor of ribonuclease1 and topoisomerase II2 by preventing the binding of the nucleic acid to the enzyme. It stimulates tyrosine phosphorylation processes including the Jak2/STAT5 pathway in NB2 lymphoma cells3, ErbB4 in neuroblastoma cells4, and MAP kinases, Shc proteins, phosphatidylinositide 3-kinase and phospholipase C in PC12 cells5. Aurintricarboxylic acid inhibits apoptosis in many cell types. Its neuroprotective effect, perhaps due to its ability to prevent down-regulation of Ca2+ impermeable GluR2 receptors6 or to its ability to inhibit calpain, a Ca2+-activated protease that is activated during apoptosis7.
Sigma Aldrich -  A36883 external link
Application
Reagent for aluminum
Other Notes
May contain a substantial amount of polymeric material.
包装
25, 100 g in poly bottle
Biochem/physiol Actions
Aurintricarboxylic acid readily polymerizes in aqueous solution, forming a stable free radical that inhibits protein-nucleic acid interactions1. It is a potent inhibitor of ribonuclease1 and topoisomerase II2 by preventing the binding of the nucleic acid to the enzyme. It stimulates tyrosine phosphorylation processes including the Jak2/STAT5 pathway in NB2 lymphoma cells3, ErbB4 in neuroblastoma cells4, and MAP kinases, Shc proteins, phosphatidylinositide 3-kinase and phospholipase C in PC12 cells5. Aurintricarboxylic acid inhibits apoptosis in many cell types. Its neuroprotective effect, perhaps due to its ability to prevent down-regulation of Ca2+ impermeable GluR2 receptors6 or to its ability to inhibit calpain, a Ca2+-activated protease that is activated during apoptosis7.
Sigma Aldrich -  01-3110 external link
Other Notes
May contain a substantial amount of polymeric material.
Biochem/physiol Actions
Aurintricarboxylic acid readily polymerizes in aqueous solution, forming a stable free radical that inhibits protein-nucleic acid interactions1. It is a potent inhibitor of ribonuclease1 and topoisomerase II2 by preventing the binding of the nucleic acid to the enzyme. It stimulates tyrosine phosphorylation processes including the Jak2/STAT5 pathway in NB2 lymphoma cells3, ErbB4 in neuroblastoma cells4, and MAP kinases, Shc proteins, phosphatidylinositide 3-kinase and phospholipase C in PC12 cells5. Aurintricarboxylic acid inhibits apoptosis in many cell types. Its neuroprotective effect, perhaps due to its ability to prevent down-regulation of Ca2+ impermeable GluR2 receptors6 or to its ability to inhibit calpain, a Ca2+-activated protease that is activated during apoptosis7.

参考文献

参考文献

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专利

专利

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