6-hydroxy-1,4-dimethyl-5-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 41437
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(c(=O)n(c(c(c1C)CN1CCOCC1)O)C)C#N
• Canonical SMILES: N#Cc1c(C)c(CN2CCOCC2)c(n(c1=O)C)O
• InChI: InChI=1S/C13H17N3O3/c1-9-10(7-14)12(17)15(2)13(18)11(9)8-16-3-5-19-6-4-16/h18H,3-6,8H2,1-2H3
• InChIKey: QBZBCWCKBBKZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1,4-dimethyl-5-(morpholin-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-hydroxy-1,4-dimethyl-5-(morpholin-4-ylmethyl)-2-oxopyridine-3-carbonitrile
• 别名: 6-Hydroxy-1,4-dimethyl-5-(morpholinomethyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

登记号

• CAS号: 85843-03-4
• MDL号: MFCD05021857
• PubChem SID: 162046200
• PubChem CID: 2763958

理论计算性质

• Acid pKa: 8.37738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6415076
• LogD (pH = 7.4): -0.17666753
• Log P: -0.11542437
• 摩尔折射率: 80.4141 cm^3
• 极化性: 26.667532 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 209 - 212 °C; 209-212°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%