5-chloro-7-{4-[(3-phenylphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1,3-benzoxazol-2-one; methanesulfonic acid

• ChemBase编号: 164095
• 分子式: C25H26ClN3O5S
• 平均质量: 516.00904
• 单一同位素质量: 515.12816963
• SMILES: C1N(CCN(C1)Cc1cccc(c1)c1ccccc1)c1c2c(cc(c1)Cl)[nH]c(=O)o2.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.Clc1cc(N2CCN(CC2)Cc2cccc(c2)c2ccccc2)c2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C24H22ClN3O2.CH4O3S/c25-20-14-21-23(30-24(29)26-21)22(15-20)28-11-9-27(10-12-28)16-17-5-4-8-19(13-17)18-6-2-1-3-7-18;1-5(2,3)4/h1-8,13-15H,9-12,16H2,(H,26,29);1H3,(H,2,3,4)
• InChIKey: GZUPEWPMZPFBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-7-{4-[(3-phenylphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1,3-benzoxazol-2-one; methanesulfonic acid
• IUPAC传统名: 5-chloro-7-{4-[(3-phenylphenyl)methyl]piperazin-1-yl}-3H-1,3-benzoxazol-2-one; methanesulfonic acid
• 别名: 7-[4-([1,1'-Biphenyl]-3-ylmethyl)-1-piperazinyl]-5-chloro-2(3H)-benzoxazolone Mesylate; 5-Chloro Bifeprunox Mesylate

登记号

• CAS号: 1217042-05-1
• PubChem SID: 162258230
• PubChem CID: 57369197

理论计算性质

• Acid pKa: 9.377686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0559282
• LogD (pH = 7.4): 4.7642283
• Log P: 5.0944037
• 摩尔折射率: 121.2965 cm^3
• 极化性: 46.85562 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Ethanol; Methanol
• 外观: Off-White to Pale Beige Solid
• 熔点: 257-259°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C364550

Used as an antipsychotic compound. Activates the serotonin 5-hydroxytryptamine (5-HT)1A receptor.

参考文献

• Wolf, W., et al.: Curr. Opin. Invest. Drugs, 4, 72 (2003)
• Assie, M.B., et al.: J. Pharmacol. Exp. Ther., 315(2003)
• 265 (2005)