4-[(4,6-dimethylpyrimidin-2-yl)amino](2H4)phenol

• ChemBase编号: 171248
• 分子式: C12H13N3O
• 平均质量: 215.25112
• 单一同位素质量: 215.10586205
• SMILES: c1(Nc2ccc(cc2)O)nc(cc(n1)C)C
• Canonical SMILES: Oc1ccc(cc1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15)
• InChIKey: NUWWAHKTVOVTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,6-dimethylpyrimidin-2-yl)amino](^2H₄)phenol
• IUPAC传统名: 4-[(4,6-dimethylpyrimidin-2-yl)amino](^2H₄)phenol
• 别名: 2-(4-Hydroxyanilino)-4,6-dimethylpyrimidine-d4; 4-[(4,6-Dimethyl-2-pyrimidinyl)amino]phenol-d4; 4'-Hydroxy Pyrimethanil-d4

登记号

• PubChem SID: 164227158
• PubChem CID: 71749320

理论计算性质

• Acid pKa: 10.232264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.115227
• LogD (pH = 7.4): 2.1268287
• Log P: 2.1276224
• 摩尔折射率: 62.3184 cm^3
• 极化性: 23.42006 Å^3
• 极化表面积: 58.04 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; Methanol
• 外观: Off-White Solid
• 熔点: 177-180°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H953207

4’-Hydroxy Pyrimethanil is a labelled metabolite of the pesticide Pyrimethanil (P997250).

参考文献

• Environmental Protection Agency EPA: Fed. Reg., 69, 52434 (2004)