5-ethyl-6-hydroxypyrazine-2,3-dicarbonitrile

• ChemBase编号: 274950
• 分子式: C8H6N4O
• 平均质量: 174.15944
• 单一同位素质量: 174.05416083
• SMILES: n1c(c(nc(c1O)CC)C#N)C#N
• Canonical SMILES: N#Cc1nc(CC)c(nc1C#N)O
• InChI: InChI=1S/C8H6N4O/c1-2-5-8(13)12-7(4-10)6(3-9)11-5/h2H2,1H3,(H,12,13)
• InChIKey: IYJMZYHPDQHTPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-hydroxypyrazine-2,3-dicarbonitrile
• IUPAC传统名: 5-ethyl-6-hydroxypyrazine-2,3-dicarbonitrile
• 别名: 5-ethyl-6-hydroxypyrazine-2,3-dicarbonitrile

登记号

• MDL号: MFCD18839026
• PubChem SID: 164330860
• PubChem CID: 13018990

理论计算性质

• Acid pKa: 8.82866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1443913
• LogD (pH = 7.4): 1.1289243
• Log P: 1.1445922
• 摩尔折射率: 43.9562 cm^3
• 极化性: 16.494335 Å^3
• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.703

产品相关信息

• 纯度: 95%