4-(5-amino-2-methylphenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 173411
• 分子式: C12H15NO
• 平均质量: 189.2536
• 单一同位素质量: 189.11536411
• SMILES: c1cc(cc(c1C)C#CC(O)(C)C)N
• Canonical SMILES: CC(C#Cc1cc(N)ccc1C)(O)C
• InChI: InChI=1S/C12H15NO/c1-9-4-5-11(13)8-10(9)6-7-12(2,3)14/h4-5,8,14H,13H2,1-3H3
• InChIKey: WVJFEHJVLBSYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-amino-2-methylphenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-amino-2-methylphenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-Amino-2-methylphenyl)-2-methyl-3-butyn-2-ol; 2-(2-Methyl-3-butyn-2-ol)-4-aminotoluene

登记号

• CAS号: 905439-45-4
• PubChem SID: 164229321
• PubChem CID: 59198326

理论计算性质

• Acid pKa: 13.714976
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.024088
• LogD (pH = 7.4): 2.0608966
• Log P: 2.061387
• 摩尔折射率: 57.3044 cm^3
• 极化性: 21.958826 Å^3
• 极化表面积: 46.25 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Suryp

详细说明

Toronto Research Chemicals - M294320

Used in the preparation of pyrimidine derivatives.