2-{[(3aR,4S,6R,6aS)-6-{[5-Amino-6-chloro-2-(propylsulfanyl)-4-pyrimidinyl]amino}-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy}ethanol（CAS番号：376608-74-1）

2-{[(3aR,4S,6R,6aS)-6-{[5-Amino-6-chloro-2-(propylsulfanyl)-4-pyrimidinyl]amino}-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy}ethanol

基本情報

編集器で閲覧

CAS番号

376608-74-1

分子式

C17H27ClN4O4S

分子量

418.95 g/mol

EINECS

468-100-0

化学分類

基礎化学原料有機化学品エーテル類

基礎化学原料有機化学品アミン類

基礎化学原料有機化学品複素環化合物

医薬化学品医薬中間体複素環中間体

精密化学品界面活性剤アニオン性界面活性剤

農業化学品農薬除草剤

実験室化学品研究用化学品生化学試薬

基本的な物理特性

物理状態

Off-White to Light Beige

融点

85-88°C

沸点

598.9±50.0 °C(Predicted)

密度

1.37±0.1 g/cm3 (20 ºC 760 Torr)

水溶性

35mg/L at 22℃

引火点

316.0±30.1 °C

溶解度

Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)

蒸気圧

No data available

SMILES

編集器で閲覧

CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@@H]23)n1

InChI

InChI=1S/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1

InChIKey

LODREYVWDWCAOB-RSLMWUCJSA-N

LogP

2.2961

pKa

14.33±0.10(Predicted)

トポロジカル極性表面積

111.75000000000001 Å²

水素結合ドナー/アクセプター

4 / 8

複雑度

492

安全情報

安全情報を表示

危険性の表示

H302 飲み込むと有害
急性毒性（経口）

H315 皮膚刺激
皮膚腐食性/刺激性

H319 強い眼刺激
眼に対する重篤な損傷性/眼刺激性

H335 呼吸器への刺激のおそれ
特定標的臓器毒性（単回ばく露）；気道刺激性

安定性

Hygroscopic

同義語と引用データ

英語

Ethanol, 2-[[(3aR,4S,6R,6aS)-6-[[5-aMino-6-chloro-2-(propylthio)-4-pyriMidinyl]aMino]tetrahydro-2,2-diMethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]-
2-[[(3aR,4S,6R,6aS)-6-[[5-Amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]-ethanol
2-(((3aR,4S,6R,6aS)-6-((5-aMino-6-chloro-2-(propylthio)pyriMidin-4-yl)aMino)-2,2-diMethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol
2-(((3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-4H-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol
Ticagrelor intermediate 12
Ticagrelor Impurity 48
Ticagrelor impurity 27/2-(((3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-4H-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol
Ticagrelor-16
Ethanol, 2-[[(3aR,4S,6R,6aS)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]-
2-(((3aR,4S,6R,6aS)-6-((5-Amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol
2-[[(3aR,4S,6R,6aS)-6-[[5-Amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]ethanol
2-{[(3aR,4S,6R,6aS)-6-{[5-Amino-6-chloro-2-(propylsulfanyl)-4-pyr imidinyl]amino}-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]diox ol-4-yl]oxy}ethanol
ETHANOL, 2-[[(3AR,4S,6R,6AS)-6-[[5-AMINO-6-CHLORO-2-(PROPYLTHIO)-4-PYRIMIDINYL]AMINO]TETRAHYDRO-2,2-DIMETHYL-4H-CYCLOPE...
Ethanol, 2-[[(3aR,4S,6R,6aS)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,
BCP12338
2-[[(3Ar,6R)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrah
CID 134694020