2-[(4-tert-butylcyclohexyl)methyl]-3-hydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 163091
• 分子式: C21H26O3
• 平均质量: 326.42934
• 单一同位素质量: 326.18819469
• SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)O)CC1CCC(CC1)C(C)(C)C
• Canonical SMILES: OC1=C(CC2CCC(CC2)C(C)(C)C)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,24H,8-12H2,1-3H3
• InChIKey: KLLIVCPQDTYMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-tert-butylcyclohexyl)methyl]-3-hydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: buparvaquone
• 别名: 2-[[4-(1,1-Dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione; Butalex; BW-720C; Buparvaquone; 2-((4-(1,1-dimethylethyl)cyclohexyl)methyl)-3-hydroxy-1,4-Naphthalenedione

登记号

• CAS号: 88426-33-9
• PubChem SID: 162257226
• PubChem CID: 71768

理论计算性质

• Acid pKa: 6.0287437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.623442
• LogD (pH = 7.4): 3.349661
• Log P: 4.7360015
• 摩尔折射率: 96.4324 cm^3
• 极化性: 36.974632 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Yellow Solid
• 熔点: 178-184°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - B689555

Analog of antimalarial hydroxynaphthoquinones; tert-butyl derivative of Parvaquone. Antiprotozoal (Theileria).

参考文献

• Hudson, A.T., et al.: Parasitology, 90, 45 (1985)
• Dhar, S., et al.: Vet. Rec., 119, 635 (1985)