化合物信息
ID:79639
基本信息
分子式
C₆H₆N₄O
分子量
150.13804
精确质量
150.05416083
电荷
0
InChI
InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3,11H,1H3
InChIKey
ZUIVNYGZFPOXFW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)n2c(n1)ncn2
Isomeric Smiles
n12c(ncn1)nc(cc2O)C
计算属性
JChem
Acid pKa
8.182475
质子受体
4
质子供体
1
LogD (pH = 5.5)
0.12876119
LogD (pH = 7.4)
0.06449076
Log P
0.12964845
摩尔折射率
49.4306
极化性
13.962524
极化表面积
63.31
可自由旋转的化学键
0
里宾斯基五规则
true
数据来源
产品目录
名称和标识
IUPAC标准名
5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
别名
5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol7-HYDROXY-5-METHYL-1,3,4-TRIAZAINDOLIZINENSC 5114935-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol7-Hydroxy-5-methyl-1,3,4-triazaindolizine7-Hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidineNSC 320715-甲基[1,2,4]三唑[1,5-a]嘧啶-7-醇5-Methyl-s-triazolo[1,5-a]pyrimidin-7-ol7-羟基-5-甲基[1,2,4]三唑并[1,5-a]嘧啶6-Methyl-4-hydroxy-1,3,3a,7-tetraazaindene5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
IUPAC传统名
5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
数据登录号
MDL号
PubChem CID
Beilstein号
EC号
化合物性质
理化性质
熔点
281-283°C
280-283 °C(lit.)
281 - 283°C
281-285°C
疏水性(logP)
0.945
安全信息
刺激性 (Xi)产品相关信息
分子相关蛋白质
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分子图谱
暂无数据
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描述信息
MP Biomedicals Rare Chemical collection
包装
25 g in poly bottle
Application
Reactant for the synthesis of:
• Ruthenium(II)-Hmtpo complexes1
• Dihydroorotate dehydrogenase inhibitors with antimalarial activity2Reactant for the Vilsmeier reaction of conjugated carbocycles and heterocycles3Investigations of the pharmacological activity caused by binding to HIV TAR RNA4Additive to study the space charge layer in silver bromide microcrystals5
25 g in poly bottle
Application
Reactant for the synthesis of:
• Ruthenium(II)-Hmtpo complexes1
• Dihydroorotate dehydrogenase inhibitors with antimalarial activity2Reactant for the Vilsmeier reaction of conjugated carbocycles and heterocycles3Investigations of the pharmacological activity caused by binding to HIV TAR RNA4Additive to study the space charge layer in silver bromide microcrystals5
参考文献
PubChem文献
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生物活性
PubChem BioAssay