Capecitabine

Compound Structure

CAS Number: 154361-50-9

Molecular Mass: 359.35 g/mol

Formula: C15H22FN3O6

Smiles: CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Butanol 278.1 - 8.38 [69]
1-Butanol 283.03 - 12.0 [69]
1-Butanol 288.02 - 17.8 [69]
1-Butanol 293.53 - 28.0 [69]
1-Butanol 298.0 - 41.86 [69]
1-Butanol 303.15 - 63.2 [69]
1-Butanol 308.25 - 94.74 [69]
1-Butanol 312.35 - 140.2 [69]
1-Butanol 317.4 - 206.0 [69]
1-Butanol 322.49 - 318.0 [69]
1-Hexanol 278.1 - 5.26 [69]
1-Hexanol 284.33 - 8.44 [69]
1-Hexanol 287.97 - 11.0 [69]
1-Hexanol 293.85 - 17.0 [69]
1-Hexanol 297.6 - 23.0 [69]
1-Hexanol 303.55 - 36.12 [69]
1-Hexanol 308.55 - 50.01 [69]
1-Hexanol 313.15 - 69.87 [69]
1-Hexanol 317.75 - 97.05 [69]
1-Hexanol 322.25 - 135.6 [69]
1-Octanol 278.65 - 5.09 [69]
1-Octanol 283.0 - 6.9 [69]
1-Octanol 287.98 - 9.2 [69]
1-Octanol 292.95 - 12.6 [69]
1-Octanol 298.35 - 17.4 [69]
1-Octanol 302.94 - 23.0 [69]
1-Octanol 307.5 - 29.85 [69]
1-Octanol 312.35 - 39.42 [69]
1-Octanol 317.05 - 51.55 [69]
1-Octanol 322.05 - 70.3 [69]
1-Pentanol 278.2 - 6.7 [69]
1-Pentanol 282.97 - 10.4 [69]
1-Pentanol 288.26 - 17.1 [69]
1-Pentanol 292.64 - 23.8 [69]
1-Pentanol 297.33 - 33.76 [69]
1-Pentanol 302.27 - 48.8 [69]
1-Pentanol 307.06 - 68.63 [69]
1-Pentanol 312.04 - 98.19 [69]
1-Pentanol 316.78 - 136.8 [69]
1-Pentanol 321.47 - 190.2 [69]
1-Propanol 278.0 - 11.7 [69]
1-Propanol 283.06 - 18.0 [69]
1-Propanol 287.98 - 26.7 [69]
1-Propanol 292.87 - 42.7 [69]
1-Propanol 297.33 - 64.01 [69]
1-Propanol 302.29 - 99.65 [69]
1-Propanol 307.07 - 151.1 [69]
1-Propanol 312.14 - 232.9 [69]
1-Propanol 316.88 - 345.9 [69]
1-Propanol 321.47 - 516.9 [69]
2-Butanol 278.15 - 4.0 [69]
2-Butanol 283.17 - 6.33 [69]
2-Butanol 288.13 - 10.2 [69]
2-Butanol 293.35 - 16.9 [69]
2-Butanol 298.44 - 25.4 [69]
2-Butanol 302.9 - 36.3 [69]
2-Butanol 307.65 - 54.6 [69]
2-Butanol 312.44 - 80.93 [69]
2-Butanol 317.25 - 118.2 [69]
2-Butanol 321.9 - 169.4 [69]
Ethanol 278.25 - 62.6 [69]
Ethanol 282.86 - 77.57 [69]
Ethanol 287.85 - 107.0 [69]
Ethanol 292.84 - 156.0 [69]
Ethanol 297.75 - 224.2 [69]
Ethanol 302.55 - 307.0 [69]
Ethanol 307.25 - 439.5 [69]
Ethanol 312.14 - 620.4 [69]
Ethanol 317.35 - 872.7 [69]
Ethanol 322.13 - 1186.0 [69]
Ethyl acetate 278.15 - 11.0 [70]
Ethyl acetate 283.15 - 14.6 [70]
Ethyl acetate 288.15 - 19.3 [70]
Ethyl acetate 293.15 - 25.09 [70]
Ethyl acetate 298.15 - 33.84 [70]
Ethyl acetate 303.15 - 41.04 [70]
Ethyl acetate 308.15 - 54.42 [70]
Ethyl acetate 313.15 - 69.2 [70]
Ethyl acetate 318.15 - 86.02 [70]
Ethyl acetate 323.15 - 109.3 [70]
Ethylene Glycol 278.65 - 66.0 [69]
Ethylene Glycol 283.15 - 82.1 [69]
Ethylene Glycol 287.95 - 112.0 [69]
Ethylene Glycol 293.0 - 138.0 [69]
Ethylene Glycol 297.95 - 176.3 [69]
Ethylene Glycol 302.95 - 230.9 [69]
Ethylene Glycol 307.65 - 291.8 [69]
Ethylene Glycol 312.1 - 362.8 [69]
Ethylene Glycol 316.85 - 449.3 [69]
Ethylene Glycol 322.25 - 608.1 [69]
Heptanol 278.0 - 4.65 [69]
Heptanol 283.15 - 6.43 [69]
Heptanol 288.33 - 9.23 [69]
Heptanol 292.53 - 12.0 [69]
Heptanol 297.63 - 16.6 [69]
Heptanol 303.3 - 23.4 [69]
Heptanol 308.35 - 32.02 [69]
Heptanol 313.25 - 43.2 [69]
Heptanol 318.05 - 57.51 [69]
Heptanol 322.85 - 76.32 [69]
Isoamyl Alcohol 278.25 - 9.05 [69]
Isoamyl Alcohol 282.97 - 12.7 [69]
Isoamyl Alcohol 288.76 - 19.0 [69]
Isoamyl Alcohol 292.64 - 24.6 [69]
Isoamyl Alcohol 297.33 - 33.83 [69]
Isoamyl Alcohol 302.27 - 46.73 [69]
Isoamyl Alcohol 307.06 - 64.02 [69]
Isoamyl Alcohol 312.04 - 88.81 [69]
Isoamyl Alcohol 316.78 - 120.7 [69]
Isoamyl Alcohol 321.47 - 163.5 [69]
Isobutanol 278.26 - 4.74 [69]
Isobutanol 283.15 - 7.08 [69]
Isobutanol 288.1 - 11.4 [69]
Isobutanol 293.38 - 18.0 [69]
Isobutanol 298.02 - 27.0 [69]
Isobutanol 302.85 - 41.65 [69]
Isobutanol 307.4 - 60.75 [69]
Isobutanol 312.25 - 90.61 [69]
Isobutanol 316.95 - 132.0 [69]
Isobutanol 321.95 - 195.5 [69]
Isopropanol 277.98 - 5.26 [69]
Isopropanol 283.49 - 7.61 [69]
Isopropanol 288.07 - 11.4 [69]
Isopropanol 293.16 - 17.4 [69]
Isopropanol 297.34 - 24.9 [69]
Isopropanol 302.29 - 37.0 [69]
Isopropanol 307.07 - 53.8 [69]
Isopropanol 312.14 - 79.5 [69]
Isopropanol 316.88 - 112.9 [69]
Isopropanol 321.47 - 160.0 [69]
Water 278.25 - 18.0 [69]
Water 283.2 - 20.0 [69]
Water 288.3 - 20.0 [69]
Water 293.25 - 21.9 [69]
Water 298.25 - 23.9 [69]
Water 302.8 - 25.8 [69]
Water 308.0 - 27.7 [69]
Water 312.95 - 29.7 [69]
Water 317.65 - 31.7 [69]
Water 322.75 - 33.6 [69]
tert-Butanol 299.65 - 29.7 [69]
tert-Butanol 302.75 - 36.5 [69]
tert-Butanol 307.43 - 52.68 [69]
tert-Butanol 312.2 - 75.37 [69]
tert-Butanol 317.04 - 111.7 [69]
tert-Butanol 321.65 - 161.7 [69]

Molecule 3D descriptors

Descriptor Value
PMI1 810.2326
PMI2 6906.3996
PMI3 7399.9666
NPR1 0.1095
NPR2 0.9333
RadiusOfGyration 4.5862
InertialShapeFactor 0.0012
Eccentricity 0.9940
Asphericity 0.7075
SpherocityIndex 0.0860
PBF 0.7316