![C20H31NO5 heptaanzuur, 3- hydroxy-5-methyl-4-[[(fenylmethoxy) carbonyl] amino]-, 1,1-dimethylethylester, [3r- (3r*, 4S*, 5S*)]-(9ci) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 heptaanzuur, 3- Hydroxy-5-methyl-4-[[(fenylmethoxy) carbonyl] amino]-, 1,1-dimethylethylester, [3r- (3R*, 4S*, 5S*)]-(9ci)](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 heptaanzuur, 3- hydroxy-5-methyl-4-[[(fenylmethoxy) carbonyl] amino]-, 1,1-dimethylethylester, [3r- (3r*, 4S*, 5S*)]-(9ci) H301
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 365.46 | - |
| Kookpunt (voorspeld) | 504,1 ± 50,0 ° C | Press: 760 Torr |
| Dichtheid (voorspeld) | 1,091 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 11,82 ± 0,46 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C (OCC = 1C = CC = CC1) NC (C (O) CC (= O) OC (C) (C) C) C (C) CC
Isomere glimlach [c@h] ([c @@ h] (cc (oc (c) (c) c) = o) o) (nc (occ1 = cc = cc = c1) = o) [c@h] (cc) c
Inchi
Inchi = 1S/C20H31NO5/C1-6-14 (2) 18 (16 (22) 12-17 (23) 26-20 (3,4) 5) 21-19 (24) 25-13-15-10-8-7-9-9-9-9-9-2 H3, (H, 21,24)/T14-, 16+, 18-/M0/S1
Inchi sleutel
Aztsbawjrolriq-Lescradosa-n
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
| Thermisch |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 616 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 617 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 617 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 617 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 617 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 617 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 617 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 617 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 616 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 604 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Chemisch
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 3450 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 3460 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 3460 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 3460 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 3460 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 3460 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 3460 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 3460 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 3450 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 3390 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 3.97 | pH 1; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| logd | 3.97 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | 3.97 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 3.97 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 3.97 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 3.97 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 3.97 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 3.97 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 3.97 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 3.96 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | 3.974 ± 0,543 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 0,062 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 0,062 g/l | Ongebufferde water pH 6,99; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 1.7 x 10-4 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.7 x 10-4 mol/l | Ongebufferde water pH 6,99; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 365.46 | ||
| pka | 11,82 ± 0,46 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | -1,56 ± 0,70 | Meest basistemperatuur: 25 ° C | (1) ACD |
| Dampdruk | 5.56 x 10-11 TORR | Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Dikte
| Eigendom | Waarde | Voorwaarde | Bron |
| Dikte | 1,091 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 334,7 ± 3,0 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)
Lipinski
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 12 | (1) ACD | |
| H ACCEPTORS | 6 | (1) ACD | |
| H Donoren | 2 | (1) ACD | |
| H Donor/Acceptor -som | 8 | (1) ACD | |
| logp | 3.974 ± 0,543 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 365.46 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 84.9 A2 | (1) ACD | |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Kookpunt | 504,1 ± 50,0 ° C | Press: 760 Torr | (1) ACD |
| Enthalpie van verdamping | 81,44 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flitspunt | 258,6 ± 30,1 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1H NMR
13c NMR
| Code | Gevarenverklaring | Bron |
| H301 | Giftig als het wordt ingeslikt | European Chemical Agency (ECHA) Classification & Labeling Inventory - aangemelde classificatie en etikettering - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie & Labeling Inventaris - Gemelde classificatie en labeling - De meest ernstige meldingen |
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