CAS: 1268836-55-0; (R)-2-((6-(3-((3-(2-Cyanobenzyl)-1-Methyl-2,6-Dioxo-1,2,3,6-Tetrahydropyrimidin-4-yl)Amino)Piperidin-1-yl)-3-Methyl-2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-yl)Methyl)Benzonitrile

英文名称(R)-2-((6-(3-((3-(2-Cyanobenzyl)-1-Methyl-2,6-Dioxo-1,2,3,6-Tetrahydropyrimidin-4-yl)Amino)Piperidin-1-yl)-3-Methyl-2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-yl)Methyl)Benzonitrile
中文名称苯甲酸阿格列汀杂质 01
IUPAC名称(R)-2-((6-(3-((3-(2-cyanobenzyl)-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino)piperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile
其它别名Alogliptin Benzoate Impurity B; 6-Despiperidinyl-6-(Alogliptin-Namino-yl) Alogliptin; Alogliptin Impurity 15/(R)-2-((6-(3-((3-(2-Cyanobenzyl)-1-Methyl-2,6-Dioxo-1,2,3,6- Tetrahydro Pyrimidin-4-yl)Amino)Piperidin-1-yl)-3-Methyl-2,4- Dioxo-3,4-Dihydropyrimidin-1(2H)-yl)Methyl)Benzonitrile; Alogliptin Benzoate Dimer Impurity; Alogliptin-12; Alogliptin Impurity 23; Alogliptin Related Compounds 44; Benzonitrile, 2-[[6-[(3R)-3-[[3-[(2-Cyanophenyl)Methyl]-1,2,3,6-Tetrahydro-1-Methyl-2,6-Dioxo-4-Pyrimidinyl]Amino]-1-Piperidinyl]-3,4-Dihydro-3-Methyl-2,4-Dioxo-1(2H)-Pyrimidinyl]Methyl]-
CAS编号1268836-55-0
MFCD编号:MFCD26960553
FDA UNII编号:FP7Q6J7XZT
分子式:C31H30N8O4
分子量:578.63
产品CID: 426096

相似结构搜索
InChIKey: JHBZCPZIKAFEEU-RUZDIDTESA-N
InChI=1S/C31H30N8O4/c1-35-28(40)14-26(38(30(35)42)18-23-10-5-3-8-21(23)16-32)34-25-12-7-13-37(20-25)27-15-29(41)36(2)31(43)39(27)19-24-11-6-…
计算化学: 氢键受体数8.0氢键供体数1.0可旋转键数7.0

物理性质

熔点>282° (分解)
沸点767.5±70.0 °C at 760 mmHg
闪点418.0±35.7 °C
密度1.4±0.1 g/cm3
pKa:2.43±0.20(预测)
PSA:150.85
LogP:4.18
折射率1.705
蒸汽压0.0±2.6 mmHg at 25°C
溶解性DMSO (Slightly), DMF (Slightly), Methanol (Slightly)
外观形态白色至类白色固体
储存条件冰箱

MSDS等安全信息

合成工艺路线路线简述

海关参考信息

2902300000-甲苯
2921211000-乙二胺
2926909090-其他腈基化合物
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合成参考文献

参考文献:10.1524/ncrs.2010.0333
摘要:Laus G, Wurst K, Nerdinger S, Schottenberger H. Crystal structure of (R)-2-((6-(3-(1-(2-cyanobenzyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)aminopiperidin-1-yl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl)benzonitrile, C31H30N8O4. 2010 Dec;225(4):756–8. doi: 10.1524/ncrs.2010.0333.