4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{9-hydroxy-2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate

• ChemBase编号: 176157
• 分子式: C23H27FN4O4
• 平均质量: 442.4832832
• 单一同位素质量: 442.20163358
• SMILES: C1(CCCn2c1nc(c(c2=O)CC[N+]1(CCC(CC1)c1noc2c1ccc(c2)F)[O-])C)O
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CC[N+](CC1)([O-])CCc1c(C)nc2n(c1=O)CCCC2O
• InChI: InChI=1S/C23H27FN4O4/c1-14-17(23(30)27-9-2-3-19(29)22(27)25-14)8-12-28(31)10-6-15(7-11-28)21-18-5-4-16(24)13-20(18)32-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
• InChIKey: SOGHBNZGNKDZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{9-hydroxy-2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate
• IUPAC传统名: 4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{9-hydroxy-2-methyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate
• 别名: 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-oxido-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 9-Hydroxy Risperidone N-Oxide

登记号

• CAS号: 761460-08-6
• PubChem SID: 164232067
• PubChem CID: 24782992

理论计算性质

• Acid pKa: 13.742346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63194025
• LogD (pH = 7.4): 0.63217676
• Log P: 0.63218
• 摩尔折射率: 118.0863 cm^3
• 极化性: 44.79793 Å^3
• 极化表面积: 105.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol (hot)
• 外观: White Solid
• 熔点: 160-162°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P141010

One of the major degradation product of Risperidone in bulk drug and pharmaceutical dosage forms.

参考文献

• Leysen, J., et al.: J. Pharmacol. Exp. Ther., 247, 661 (1988)
• Huang, M., et al.: Pharm. Drug Dispos., 54, 257 (1988)
• Smyth, W., et al.: Anal. Bioanal. Chem., 378, 1305 (1988)