4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase编号: 66732
• 分子式: C16H12Cl2O
• 平均质量: 291.17188
• 单一同位素质量: 290.02652036
• SMILES: C1(=O)CCC(c2ccccc12)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2
• InChIKey: JGMBHJNMQVKDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC传统名: 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
• 别名: 4-(3,4-Dichlorophenyl)-3,4-dihydronaphthalen-1(2H)-one; (+/-)-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone; 4-(3,4-Dichlorophenyl)-1-oxo-1,2,3,4-tetrahydronaphthalene; 4-(3,4-Dichlorophenyl)-1-tetralone; CP 52608; Sertraline Tetralone; Sertralone; rac 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone; 4-(3,4-Dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one; 4-(3,4-Dichlorophenyl)-1-tetralone

登记号

• CAS号: 79560-19-3
• MDL号: MFCD02093088
• PubChem SID: 162032468
• PubChem CID: 3746251

理论计算性质

• Acid pKa: 16.120476
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.910037
• LogD (pH = 7.4): 4.910037
• Log P: 4.910037
• 摩尔折射率: 78.5799 cm^3
• 极化性: 30.363977 Å^3
• 极化表面积: 17.07 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

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 97-99°C; 97-99°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - D435705

An intermediate in the synthesis of the drug Sertraline.

参考文献

• Almansa, C., et al.: J. Med. Chem., 39, 2197 (1996)
• Negus, S., et al.: J. Pharmacol. Exp. Ther., 291, 60 (1996)