6-(4-methoxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 60073
• 分子式: C11H10N2O2
• 平均质量: 202.2093
• 单一同位素质量: 202.07422757
• SMILES: n1[nH]c(=O)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C11H10N2O2/c1-15-9-4-2-8(3-5-9)10-6-7-11(14)13-12-10/h2-7H,1H3,(H,13,14)
• InChIKey: HEKMSRLHSLEVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(4-methoxyphenyl)-2H-pyridazin-3-one
• 别名: 2-(4-Methoxyphenyl)propan-2-ol-d6; 4-Methoxy-α,α-dimethylbenzenemethanol-d6; p-Methoxy-α,α-dimethyl-benzyl Alcohol-d6; (p-Methoxyphenyl)dimethylcarbinol-d6; Dimethyl(p-methoxyphenyl)carbinol-d6; 4-Methoxycumyl Alcohol-d6; 2-p-Anisyl-2-propanol-d6; 6-(4-Methoxyphenyl)pyridazin-3(2H)-one

登记号

• CAS号: 400865-61-4
• MDL号: MFCD02679807
• PubChem SID: 162025814
• PubChem CID: 2810166

理论计算性质

• Acid pKa: 10.345606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2022055
• LogD (pH = 7.4): 1.2017754
• Log P: 1.2022113
• 摩尔折射率: 57.1666 cm^3
• 极化性: 21.167337 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

详细说明

Toronto Research Chemicals - A674027

Labelled 2-p-Anisyl-2-propanol (A674025). 2-p-Anisyl-2-propanol is an intermediate used in the production of Nabilone (N200000).

参考文献

• Obach, R., et al.: Drug Metab. Disposition, 29, 1599 (2001)