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

Basic Information

View in Editor

CAS Number

376608-74-1

Molecular Formula

C17H27ClN4O4S

Molecular Weight

418.95 g/mol

EINECS

468-100-0

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Off-White to Light Beige

Melting Point

85-88°C

Boiling Point

598.9±50.0 °C(Predicted)

Density

1.37±0.1 g/cm3 (20 ºC 760 Torr)

Water Solubility

35mg/L at 22℃

Flash Point

316.0±30.1 °C

Solubility

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

Vapor Pressure

No data available

SMILES

View in Editor

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)

Topological Polar Surface Area

111.75000000000001 Å²

Hydrogen Bond Donor/Acceptor

4 / 8

Complexity

492

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Stability

Hygroscopic

Synonyms & References

English

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