3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine

• ChemBase编号: 85865
• 分子式: C11H14N2O
• 平均质量: 190.24166
• 单一同位素质量: 190.11061308
• SMILES: N1=C(c2c(ccnc2)C)OCC1(C)C
• Canonical SMILES: CC1(C)COC(=N1)c1cnccc1C
• InChI: InChI=1S/C11H14N2O/c1-8-4-5-12-6-9(8)10-13-11(2,3)7-14-10/h4-6H,7H2,1-3H3
• InChIKey: MWTCTUQKTUNCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine
• IUPAC传统名: 3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-methylpyridine
• 别名: 4,5-Dihydro-4,4-dimethyl-2-(4-methylpyridin-3-yl)-1,3-oxazole; 3-(4,5-Dihydro-4,4-dimethyl-1,3-oxazol-2-yl)-4-picoline; 3-(4,5-Dihydro-4,4-dimethyl-1,3-oxazol-2-yl)-4-methylpyridine; 3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine

登记号

• CAS号: 68981-84-0
• MDL号: MFCD02090611
• PubChem SID: 162072981
• PubChem CID: 2796523

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7268103
• LogD (pH = 7.4): 1.800326
• Log P: 1.8013694
• 摩尔折射率: 55.2783 cm^3
• 极化性: 21.072117 Å^3
• 极化表面积: 34.48 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

• 沸点: 84-88°C/0.6mm

安全信息

• 保存注意事项: Harmful/Irritant/Toxic/Store under Argon

产品相关信息

• 纯度: 95%