5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 79639
• 分子式: C6H6N4O
• 平均质量: 150.13804
• 单一同位素质量: 150.05416083
• SMILES: n12c(ncn1)nc(cc2O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)ncn2
• 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

名称和登记号

名称

• IUPAC标准名: 5-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
• 别名: 5-甲基[1,2,4]三唑[1,5-a]嘧啶-7-醇; 7-羟基-5-甲基[1,2,4]三唑并[1,5-a]嘧啶; 7-HYDROXY-5-METHYL-1,3,4-TRIAZAINDOLIZINE; 5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol; 5-Methyl-s-triazolo[1,5-a]pyrimidin-7-ol; 6-Methyl-4-hydroxy-1,3,3a,7-tetraazaindene; 7-Hydroxy-5-methyl-1,3,4-triazaindolizine; NSC 32071; NSC 511493; 5-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol; 7-Hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine; 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

登记号

• CAS号: 112801-35-1; 2503-56-2
• EC号: 219-706-7
• MDL号: MFCD00005555
• Beilstein号: 609440
• PubChem SID: 162044402; 24850377
• PubChem CID: 75629

理论计算性质

• 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 cm^3
• 极化性: 13.962524 Å^3
• 极化表面积: 63.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 280-283 °C(lit.); 281 - 283°C; 281-283°C; 281-285°C
• 疏水性(logP): 0.945

安全信息

• 保存注意事项: Harmful
• RTECS编号: X26133300; XZ6133300
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N4O

详细说明

MP Biomedicals - 05203621

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 177679

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