CAS 274693-26-4 2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-1,2,3-triazolo(4,5-d)pyrimidin-3-yl)tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl)oxy)ethanol (HCID 67289290)

基本情報

CAS: 274693-26-4
標準SMILES: CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIKey: WLEOHEIRUFTYCF-FYEBJQQMSA-N
分子式: C26H32F2N6O4S
平均分子量: 562.6 g/mol
単同位体質量: 562.21738102

名称と識別子

優先名称: 2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-1,2,3-triazolo(4,5-d)pyrimidin-3-yl)tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl)oxy)ethanol
IUPAC: 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
英語名: 2-[[(3aS,4R,6S,6aR)-4-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol
分子式: C26H32F2N6O4S
分子量: 562.63

名称と別名

274693-26-462GT6PT8T62-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-1,2,3-triazolo(4,5-d)pyrimidin-3-yl)tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl)oxy)ethanol2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]ethanolRefChem:10604302-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanolTICAGRELOR ACETONIDEMFCD231601372-[[(3AS,4R,6S,6AR)-4-[7-[[(1R,2S)-2-(3,4-DIFLUOROPHENYL)CYCLOPROPYL]AMINO]-5-(PROPYLTHIO)-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-3-YL]-2,2-DIMETHYL-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]DIOXOL-6-YL]OXY]ETHANOL2-[[(3Ar,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

物性

構造計算による物性

XLogP: 3.6
極性表面積: 142 Å²
水素結合供与体数: 2
水素結合受容体数: 12
回転可能結合数: 10
重原子数: 39
形式電荷: 0
複雑度: 852

物理化学的性質

融点: 52 · 52 - 60°C
沸点: 759.1 · 759.1±70.0 °C(Predicted)
比重(密度): 1.59 · 1.59±0.1 g/cm3 (20 ºC 760 Torr)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 14.33 · 14.33±0.10(Predicted)
外見: 個体
色: ホワイト～ペールベージュベタベタ
安定性: 吸湿性
InChIKey: WLEOHEIRUFTYCF-FYEBJQQMSA-N
SMILES: C(O)CO[C@@H]1[C@]2([H])[C@]([H])([C@H](N3C4C(N=N3)=C(N[C@@H]3C[C@H]3C3=CC=C(F)C(F)=C3)N=C(SCCC)N=4)C1)OC(C)(C)O2

安全と法規制

GHS分類

GHS Classification · 3 件

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAquatic Chronic 2 (100%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野 · 1 件

使用2-[[(3aS,4R,6S,6aa)-4-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol is an intermediate in the synthesis of Ticagrelor (T437700) which is an anticoagulant.