CAS Registry Number
784-71-4
H228
| Key Physical Properties | Value | Condition |
| Molecular Weight | 246.19 | - |
| Melting Point (Experimental) | 149-150 °C | - |
| Density (Predicted) | 1.63±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 9.39±0.10 | Most Acidic Temp: 25 °C |
Canonical SMILES
O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2F
Isomeric SMILES
F[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C(=O)NC(=O)C=C2
InChI
InChI= 1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6-,7-,8-/m1/s1
InChI Key
UIYWFOZZIZEEKJ-XVFCMESISA-N
4 Other Names for this Substance
2′ -Deoxy-2′ -fluorouridine (ACI); 1-(2-Deoxy-2-fluoro- β -D-ribofuranosyl)uracil; 2′ -Fluoro-2′ -deoxyuridine; 2′ -Fluoro-uridine
Properties available
Optical and Scattering
Thermal
| Property | Value | Condition | Source |
| Optical Rotatory Power | +52 deg | Solvent: Water; λ: 589.3 nm; Temp: 20 °C | (1) CAS |
(1) Codington, John F.; Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus
| Property | Value | Condition Source |
| Melting Point | 149-150 °C | (1) IC |
| Melting Point | See Full Text | (2) CAS |
| Melting Point | See Full Text | (3) IC |
(1) Mercer, John R.; Journal of Medicinal Chemistry, (1989), 32(6), 1289-94, CAplus
(2) Codington, John F.; Journal of the American Chemical Society, (1961), 83, 5030-1, CAplus
(3) Van Aerschot, A.; Bulletin des Societes Chimiques Belges, (1989), 98(12), 937-41, CAplus
Spectra available
1 H NMR
13 C NMR
Hetero NMR
IR
Mass
Raman
UV and Visible
Properties available
Biological
Chemical
Density
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1.0 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | Source |
| Koc | 12.1 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 12.1 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 11.6 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 8.45 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 2.33 | pH 10; Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 1; Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 2; Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 3; Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 4; Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 5; Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 6; Temp: 25 °C | (1) ACD |
| logD | -0.54 | pH 7; Temp: 25 °C | (1) ACD |
| logD | -0.56 | pH 8; Temp: 25 °C | (1) ACD |
| logD | -0.70 | pH 9; Temp: 25 °C | (1) ACD |
| logD | -1.25 | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logP | -0.538±0.456 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4.9 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.9 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.9 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.9 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.9 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.9 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.9 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.9 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.2 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.9 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 25 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.9 g/L | Unbuffered Water pH 5.53; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 0.020 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.020 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.020 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.020 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.020 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.020 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.020 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.020 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.021 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.028 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.10 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 0.020 mol/L | Unbuffered Water pH 5.53; Temp: 25 °C | (1) ACD |
| Molecular Weight | 246.19 | ||
| pKa | 9.39±0.10 | Most Acidic Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | Source |
| Density | 1.63±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 150.8±5.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 4 | (1) ACD | |
| H Acceptors | 7 | (1) ACD | |
| H Donors | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 10 | (1) ACD | |
| logP | -0.538±0.456 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 246.19 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition Source |
| Polar Surface Area | 99.1 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1 H NMR
13 C NMR
| Code Hazard Statement Source | |
| H228 Flammable solid | European Chemical Agency (ECHA) Classification&Labelling
Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications |