C9H11FN2O5 uridine, 2 ′ -deoxy -2 ′ -fluoro- (7ci, 8ci, 9ci, aci)
CAS -registernummer
784-71-4
H228
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 246.19 | - |
| Smeltpunt (experimenteel) | 149-150 ° C | - |
| Dichtheid (voorspeld) | 1,63 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 9,39 ± 0,10 | Meest zure temperatuur: 25 ° C |
Canonieke glimlachen
O = C1C = CN (C (= O) N1) C2OC (CO) C (O) C2F
Isomere glimlach
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 sleutel
Uiywfozzizeekj-xvfcmesisa-n
4 andere namen voor deze stof
2 ′ -deoxy -2 ′ -fluorouridine (ACI); 1- (2-deoxy-2-fluoro-β-d-ribofuranosyl) uracil; 2 ′ -fluoro -2 ′ -deoxyuridine; 2 '-fluoro -uidine
Eigenschappen beschikbaar
Optisch en verstrooiend
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Optisch rotatiekracht | +52 graden | Oplosmiddel: 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
| Eigendom | Waarde | Conditiebron |
| Smeltpunt | 149-150 ° C | (1) IC |
| Smeltpunt | Zie volledige tekst | (2) CAS |
| Smeltpunt | Zie volledige tekst | (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 beschikbaar
1 H NMR
13 c nmr
Hetero NMR
IR
Massa
Raman
UV en zichtbaar
Eigenschappen beschikbaar
Biologisch
Chemisch
Dikte
Lipinski
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| 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 |
| Eigendom | Waarde | Voorwaarde | Bron |
| logp | -0.538 ± 0,456 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 4,9 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,9 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,9 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,9 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,9 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,9 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,9 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,9 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.2 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 6.9 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 25 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4,9 g/l | Ongebufferde water pH 5,53; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 0,020 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,020 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,020 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,020 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,020 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,020 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,020 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,020 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,021 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,028 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,10 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,020 mol/l | Ongebufferde water pH 5,53; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 246.19 | ||
| pka | 9,39 ± 0,10 | Meest zure temperatuur: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Dikte | 1,63 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 150,8 ± 5,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 4 | (1) ACD | |
| H ACCEPTORS | 7 | (1) ACD | |
| H Donoren | 3 | (1) ACD | |
| H Donor/Acceptor -som | 10 | (1) ACD | |
| logp | -0.538 ± 0,456 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 246.19 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Conditiebron |
| Pooloppervlak | 99.1 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1 H NMR
13 c nmr
| Code Hazard Statement Bron | |
| H228 ontvlambare vaste stof | European Chemical Agency (ECHA) Classificatie en labeling Inventaris - aangemelde classificatie en labeling - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie- en labelingsinventaris - Meldde classificatie en labeling - De meest ernstige meldingen |
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