4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyridine-3-carbonitrile; morpholine

• ChemBase编号: 255446
• 分子式: C11H15N3O2S
• 平均质量: 253.3207
• 单一同位素质量: 253.08849774
• SMILES: c1(c([nH]c(=O)cc1C)S)C#N.N1CCOCC1
• Canonical SMILES: C1CNCCO1.N#Cc1c(C)cc(=O)[nH]c1S
• InChI: InChI=1S/C7H6N2OS.C4H9NO/c1-4-2-6(10)9-7(11)5(4)3-8;1-3-6-4-2-5-1/h2H,1H3,(H2,9,10,11);5H,1-4H2
• InChIKey: RVLHUDBMQIRYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyridine-3-carbonitrile; morpholine
• IUPAC传统名: 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile; morpholine
• 别名: 2-mercapto-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile compound with morpholine (1:1)

登记号

• MDL号: MFCD00716333
• PubChem SID: 164311356
• PubChem CID: 11847247

理论计算性质

• Acid pKa: 6.865718
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.552584
• LogD (pH = 7.4): -0.24337912
• Log P: 0.5693885
• 摩尔折射率: 54.7113 cm^3
• 极化性: 16.559423 Å^3
• 极化表面积: 52.89 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: 236 - 238°C
• 疏水性(logP): 0.533

产品相关信息

• 纯度: 95%