Aspirin

Acetylsalicylic acid is a salicylate-derived nonsteroidal anti-inflammatory drug with analgesic, antipyretic, anti-inflammatory, and antiplatelet properties. It irreversibly acetylates cyclooxygenase enzymes, reducing prostaglandin and thromboxane A₂ synthesis. Aspirin is used to relieve pain, fever, and inflammation, while low doses are used to prevent thrombotic cardiovascular events in appropriately selected patients, including secondary prevention of myocardial infarction and ischemic stroke

Compound Structure

CAS Number: 50-78-2

Molecular Mass: 180.16 g/mol

Formula: C9H8O4

Smiles: CC(=O)Oc1ccccc1C(=O)O

Synonymes:

Bioactivity: NSAID; irreversible cyclooxygenase (COX-1/COX-2) inhibitor; antiplatelet agent

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1,4-Dioxane 298.15 - 303.9 [65]
1,4-Dioxane 309.35 - 407.4 [24]
1,4-Dioxane 312.05 - 427.0 [24]
1,4-Dioxane 315.55 - 461.9 [24]
1,4-Dioxane 317.65 - 485.6 [24]
1,4-Dioxane 325.75 - 568.1 [24]
1,4-Dioxane 330.05 - 626.3 [24]
1,4-Dioxane 331.45 - 660.5 [24]
1,4-Dioxane 332.55 - 703.0 [24]
1-Butanol 277.66 - 29.38 [66]
1-Butanol 282.35 - 37.06 [66]
1-Butanol 287.35 - 46.99 [66]
1-Butanol 292.35 - 59.03 [66]
1-Butanol 297.37 - 73.2 [66]
1-Butanol 298.15 - 94.78 [65]
1-Butanol 301.66 - 89.8 [66]
1-Butanol 306.16 - 109.0 [66]
1-Butanol 310.35 - 131.3 [66]
1-Butanol 314.64 - 156.8 [66]
1-Butanol 318.75 - 186.0 [66]
1-Butanol 323.44 - 219.5 [66]
1-Decanol 298.15 - 35.67 [65]
1-Hexanol 298.15 - 59.47 [65]
1-Octanol 272.14 - 12.0 [13]
1-Octanol 281.45 - 17.8 [13]
1-Octanol 291.53 - 27.52 [13]
1-Octanol 298.15 - 42.23 [65]
1-Octanol 307.12 - 51.17 [13]
1-Pentanol 298.15 - 68.45 [65]
1-Propanol 276.36 - 40.86 [66]
1-Propanol 282.96 - 56.55 [66]
1-Propanol 283.15 - 63.52 [63]
1-Propanol 288.15 - 78.89 [63]
1-Propanol 288.16 - 71.3 [66]
1-Propanol 293.15 - 92.66 [63]
1-Propanol 293.16 - 88.42 [66]
1-Propanol 297.85 - 108.8 [66]
1-Propanol 298.15 - 119.0 [63]
1-Propanol 298.15 - 125.5 [65]
1-Propanol 302.55 - 132.8 [66]
1-Propanol 303.15 - 145.7 [63]
1-Propanol 307.06 - 160.2 [66]
1-Propanol 308.15 - 175.1 [63]
1-Propanol 311.66 - 192.2 [66]
1-Propanol 313.15 - 209.7 [63]
1-Propanol 316.06 - 229.0 [66]
1-Propanol 318.15 - 252.7 [63]
1-Propanol 320.45 - 271.3 [66]
1-Propanol 323.15 - 313.1 [63]
1-Propanol 324.75 - 320.4 [66]
2-Butanol 298.15 - 110.4 [65]
Acetone 281.9 - 162.0 [64]
Acetone 283.15 - 166.9 [63]
Acetone 288.15 - 195.5 [63]
Acetone 290.6 - 200.0 [64]
Acetone 293.15 - 219.2 [63]
Acetone 297.9 - 235.0 [64]
Acetone 298.15 - 249.9 [63]
Acetone 303.15 - 282.9 [63]
Acetone 304.4 - 271.0 [64]
Acetone 308.15 - 305.3 [63]
Acetone 310.6 - 307.5 [64]
Acetone 313.15 - 344.3 [63]
Acetone 315.3 - 345.2 [64]
Acetone 318.15 - 377.4 [63]
Acetone 319.8 - 380.5 [64]
Acetone 323.15 - 435.1 [63]
Acetone 323.3 - 417.0 [64]
Acetone 326.3 - 451.2 [64]
Amyl Acetate 298.15 - 33.18 [65]
Butyl acetate 298.15 - 47.0 [65]
Diethyl ether 298.15 - 62.95 [65]
Ethanol 274.95 - 79.44 [13]
Ethanol 276.3 - 80.6 [64]
Ethanol 283.15 - 107.8 [63]
Ethanol 288.15 - 138.1 [63]
Ethanol 291.9 - 159.0 [64]
Ethanol 292.45 - 158.2 [13]
Ethanol 293.15 - 167.5 [63]
Ethanol 298.15 - 201.0 [63]
Ethanol 302.4 - 234.0 [64]
Ethanol 303.15 - 244.0 [63]
Ethanol 308.15 - 291.5 [63]
Ethanol 310.0 - 311.0 [64]
Ethanol 313.15 - 343.1 [63]
Ethanol 316.5 - 383.2 [64]
Ethanol 318.15 - 418.2 [63]
Ethanol 321.5 - 458.8 [64]
Ethanol 323.15 - 491.3 [63]
Ethanol 325.9 - 533.4 [64]
Ethanol 330.4 - 606.0 [64]
Ethanol 333.4 - 678.5 [64]
Ethanol 336.6 - 753.2 [64]
Ethyl acetate 275.86 - 29.48 [66]
Ethyl acetate 283.15 - 51.21 [63]
Ethyl acetate 283.66 - 38.84 [66]
Ethyl acetate 288.15 - 60.19 [63]
Ethyl acetate 289.86 - 48.21 [66]
Ethyl acetate 293.15 - 68.89 [63]
Ethyl acetate 296.16 - 59.25 [66]
Ethyl acetate 298.15 - 78.88 [63]
Ethyl acetate 298.15 - 87.85 [65]
Ethyl acetate 302.67 - 72.57 [66]
Ethyl acetate 303.15 - 89.69 [63]
Ethyl acetate 308.15 - 103.7 [63]
Ethyl acetate 308.68 - 88.28 [66]
Ethyl acetate 313.15 - 124.7 [63]
Ethyl acetate 315.16 - 106.7 [66]
Ethyl acetate 318.15 - 141.7 [63]
Ethyl acetate 321.37 - 128.3 [66]
Ethyl acetate 323.15 - 163.7 [63]
Ethyl acetate 327.91 - 153.9 [66]
Heptanol 298.15 - 51.41 [65]
Isoamyl Alcohol 298.15 - 65.19 [65]
Isobutanol 276.36 - 19.6 [66]
Isobutanol 284.46 - 30.14 [66]
Isobutanol 289.27 - 38.71 [66]
Isobutanol 294.3 - 49.31 [66]
Isobutanol 298.15 - 63.82 [65]
Isobutanol 299.16 - 61.78 [66]
Isobutanol 303.65 - 76.83 [66]
Isobutanol 308.26 - 94.49 [66]
Isobutanol 312.61 - 114.9 [66]
Isobutanol 316.87 - 138.7 [66]
Isobutanol 320.96 - 166.4 [66]
Isobutanol 322.96 - 181.4 [66]
Isobutanol 326.57 - 210.0 [66]
Isobutyl Acetate 277.86 - 15.18 [66]
Isobutyl Acetate 281.16 - 17.23 [66]
Isobutyl Acetate 287.78 - 21.72 [66]
Isobutyl Acetate 293.97 - 27.3 [66]
Isobutyl Acetate 300.25 - 33.97 [66]
Isobutyl Acetate 307.15 - 41.99 [66]
Isobutyl Acetate 313.56 - 51.57 [66]
Isobutyl Acetate 320.16 - 63.1 [66]
Isobutyl Acetate 327.15 - 76.85 [66]
Isopropanol 274.9 - 39.81 [13]
Isopropanol 281.6 - 31.4 [64]
Isopropanol 281.7 - 54.4 [13]
Isopropanol 283.75 - 59.77 [13]
Isopropanol 291.8 - 78.0 [64]
Isopropanol 298.15 - 129.3 [65]
Isopropanol 304.1 - 156.0 [64]
Isopropanol 312.9 - 231.0 [64]
Isopropanol 316.1 - 260.7 [64]
Isopropanol 320.4 - 305.5 [64]
Isopropanol 322.7 - 334.3 [64]
Isopropanol 325.8 - 378.7 [64]
Isopropanol 327.7 - 409.1 [64]
Isopropanol 330.2 - 452.7 [64]
Methyl acetate 298.15 - 125.9 [65]
Methyl isobutyl ketone 277.46 - 29.32 [66]
Methyl isobutyl ketone 281.76 - 34.4 [66]
Methyl isobutyl ketone 287.96 - 42.2 [66]
Methyl isobutyl ketone 292.96 - 49.32 [66]
Methyl isobutyl ketone 300.18 - 61.71 [66]
Methyl isobutyl ketone 307.27 - 76.31 [66]
Methyl isobutyl ketone 312.47 - 88.94 [66]
Methyl isobutyl ketone 318.36 - 110.0 [66]
Methyl isobutyl ketone 327.95 - 136.3 [66]
Propylene Glycol 295.7 - 42.4 [64]
Propylene Glycol 301.1 - 62.6 [64]
Propylene Glycol 305.1 - 83.0 [64]
Propylene Glycol 308.2 - 104.0 [64]
Propylene Glycol 313.6 - 143.0 [64]
Propylene Glycol 318.3 - 184.0 [64]
Propylene Glycol 323.7 - 243.0 [64]
Propylene Glycol 327.9 - 301.9 [64]
Propylene Glycol 330.7 - 344.4 [64]
Propylene Glycol 333.9 - 404.2 [64]
Tetrahydrofuran 298.15 - 518.3 [65]
Toluene 321.25 - 13.0 [24]
Toluene 326.65 - 17.0 [24]
Toluene 327.15 - 18.2 [24]
Toluene 327.85 - 18.1 [24]
Toluene 330.15 - 23.1 [24]
tert-Butanol 298.15 - 139.4 [65]
tert-Butyl methyl ether 298.15 - 62.92 [65]

Molecule 3D descriptors

Descriptor Value
PMI1 463.5151
PMI2 659.4347
PMI3 1001.7973
NPR1 0.4627
NPR2 0.6583
RadiusOfGyration 2.4283
InertialShapeFactor 0.0014
Eccentricity 0.8865
Asphericity 0.1973
SpherocityIndex 0.0974
PBF 0.3826