CAS: 1253056-01-7; 3-Hydroxy-1-(3-(Trifluoromethyl)-5,6-Dihydro-[1,2,4]Triazolo[4,3-A]Pyrazin-7(8H)-yl)-4-(2,4,5-Trifluorophenyl)Butan-1-One

英文名称3-Hydroxy-1-(3-(Trifluoromethyl)-5,6-Dihydro-[1,2,4]Triazolo[4,3-A]Pyrazin-7(8H)-yl)-4-(2,4,5-Trifluorophenyl)Butan-1-One
中文名称西他列汀杂质10
IUPAC名称3-hydroxy-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
其它别名Sitagliptin-8; Sitagliptin Hydroxy Amide Impurity; Sitagliptin Impurity 41/sitagliptin Hydroxy Amide Impurity/3-Hydroxy-1-(3-(Trifluoromethyl)-5,6-Dihydro-[1,2,4]Triazolo [4,3-A]Pyrazin-7(8H)-yl)-4-(2,4,5-Trifluorophenyl)Butan-1-One; 3-Hydroxy-1-(3-(Trifluoromethyl)-5,6-Dihydro-[1,2,4]Triazolo [4,3-A]Pyrazin-7(8H)-yl)-4-(2,4,5-Trifluorophenyl)Butan-1-One; 1-Butanone, 1-[5,6-Dihydro-3-(Trifluoromethyl)-1,2,4-Triazolo[4,3-A]Pyrazin-7(8H)-Yl]-3-Hydroxy-4-(2,4,5-Trifluorophenyl)-; (R/s)-3-Hydroxy-1-(3-(Trifluoromethyl)-5,6-Dihydro-[1,2,4]Triazolo[4,3-A]Pyrazin-7(8H)-yl)-4-(2,4,5-Trifluorophenyl)Butan-1-One; 1-[5,6-Dihydro-3-(Trifluoromethyl)-1,2,4-Triazolo[4,3-A]Pyrazin-7(8H)-Yl]-3-Hydroxy-4-(2,4,5-Trifluo; Sitagliptin Phosphate Impurity 6
CAS编号1253056-01-7
MFCD编号:MFCD30747641
分子式:C16H14F6N4O2分子量:408.3
产品CID: 376398
产品分类分析化学 → 标准品 → 药典标准品和杂质标准品

相似结构搜索
InChIKey: GUBAVYYUZMCLIR-UHFFFAOYSA-N
InChI=1S/C16H14F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6,9,27H,1-3,5,7H2
计算化学: 氢键受体数10.0氢键供体数1.0可旋转键数4.0

物理性质

沸点542.2±60.0 °C(预测)
密度1.61±0.1 g/cm3(预测)
pKa:13.69±0.20(预测)
PSA:71.25
LogP:1
溶解性Chloroform (Slightly), Methanol (Slightly)
外观形态白色至类白色固体
储存条件-10 to -25°C
产品应用该化合物用于二型糖尿病的治疗.

MSDS等安全信息

上下游产品

dehydrositagliptin 1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione ammonium salicylate (2,4,5-trifluorophenyl)acetic acid 3-bromo-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (R/S)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl p-nitrobenzenesulfonate (R/S)-3-(benzylamino)-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (R/S)-3-(1,3-dioxoisoindolin-2-yl)-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

合成工艺路线路线简述

📜(2Z)-4-氧代-4-[3-(三氟甲基)-5,6-二氢-[1,2,4]三唑并[4,3-A]吡嗪-7-(8H)-基]-1-(2,4,5-三氟苯基)丁-2-酮置于甲醇,Sodium Tetrahydroborate体系中,化学反应 1.5H,反应生成西他列汀杂质10
参考文献: Expedient Synthesis Of Sitagliptin[fr] Synthèse Pratique De Sitagliptine
标题: Expedient Synthesis Of Sitagliptin[fr] Synthèse Pratique De Sitagliptine

海关参考信息

2902600000-乙苯
2905122000-异丙醇
2912110000-甲醛
2912120000-乙醛
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主要参考文献

参考标题: Processes For Preparing 4-Oxo-4-[3-(Trifluoromethyl)-5,6- Dihydro [l,2,41-Triazolo[43-A]Pyrazin-7(8H)-Yl]-L-(2,4,5- Trifluorophenyl)Butan-2-Amine Procédés De Préparation De 4-Oxo-4-[3-(Trifluorométhyl)-5,6-Dihydro- [l,2,4]Triazolo[4,3-A]Pyrazin-7(8H)-Yl]-1-(2,4,5-Trifluorophényl)- Butan-2-Amine
摘要:The Present Invention Relates To Synthesis Of 4-Oxo-4-[3-(Trifluoromethyl)-5,6- Dihydro [l,2,4]-Triazolo[4,3-A]Pyrazin-7(8H)-Yl]-L-(2,4,5-Trifluorophenyl)Butan-2- Amine Of Formula (I) Either In Its Racemic (R/s) Form Or Any Of Its Optically Active (S) Or (R) Forms Or Enantiomeric Excess Mixture Of Any Of The Forms By Novel Processes. The Invention Further Relates To Certain Novel Intermediates Useful In The Preparation Of Compound Of Formula (I) And Processes For Their Preparation.