CAS 274693-26-4 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 (HCID 67289290)

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Basic information

CAS: 274693-26-4
Standard 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
Molecular formula: C26H32F2N6O4S
Average molar mass: 562.63 g/mol

Names & identifiers

Preferred name: 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
English name: 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
Molecular formula: C26H32F2N6O4S
Molecular weight: 562.63

Names & synonyms

Ticagrelor Acetonide2-(((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)ethanolIsopropylidene TicagrelorEthanol,2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]aMino]-5-(propylthio)-3HCPATAMATicagrelorATicagrelor-4Ticagrelor N-1Ticagrelor Imourity 31Ticagrelor Impurity 41

Database identifiers

CAS: 274693-26-4
PubChem CID: 67289290
UNII: 62GT6PT8T6
EC Number: 682-426-2

Properties

Physicochemical properties

Melting point: 52 · 52 - 60°C
Boiling point: 759.1 · 759.1±70.0 °C(Predicted)
Density: 1.59 · 1.59±0.1 g/cm3 (20 ºC 760 Torr)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 14.33 · 14.33±0.10(Predicted)
form: Solid
color: White to Pale Beige
Stability: Hygroscopic
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
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-[[(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.