2-hydroxy-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

• ChemBase编号: 119330
• 分子式: C9H10N2O2
• 平均质量: 178.1879
• 单一同位素质量: 178.07422757
• SMILES: c1(c(nc(cc1COC)C)O)C#N
• Canonical SMILES: COCc1cc(C)nc(c1C#N)O
• InChI: InChI=1S/C9H10N2O2/c1-6-3-7(5-13-2)8(4-10)9(12)11-6/h3H,5H2,1-2H3,(H,11,12)
• InChIKey: KLNRUMOPNATILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-hydroxy-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• 别名: 2-hydroxy-4-(methoxymethyl)-6-methylnicotinonitrile

登记号

• PubChem SID: 162107503
• PubChem CID: 94999

理论计算性质

• Acid pKa: 9.979899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9096941
• LogD (pH = 7.4): 0.90858364
• Log P: 0.9097087
• 摩尔折射率: 48.0757 cm^3
• 极化性: 18.03001 Å^3
• 极化表面积: 66.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds