![C20H31NO5 Heptaansoer, 3-hydroxy-5-methyl-4-[[(fenylmetoksy)karbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptaansoer, 3-hydroxy-5-methyl-4-[[(fenylmetoksy)karbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Ofbylding mei de útlis](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptaansoer, 3-hydroxy-5-methyl-4-[[(fenylmetoksy)karbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 365.46 | - |
| Siedpunt (foarsein) | 504,1 ± 50,0 °C | Druk: 760 Torr |
| Dichtheid (foarsein) | 1,091 ± 0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Foarsein) | 11.82±0.46 | Soerste temperatuer: 25 °C |
Kanonike SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomere SMILES [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H](CC)C
YnChI
InChI=1S/C20H31NO5/c1-6-14(2)18(16(22)12-17(23)26-20(3,4)5)21- 19(24)25-13-15-10-8-7-9-11-15/h7-11,14,16,18,22H,6,12-13H2,1-5 H3,(H,21,24)/t14-,16+,18-/m0/s1
InChI-kaai
AZTSBAWJROLRIQ-LESCRADOSA-N
| Beskikbere eigenskippen |
| Biologysk |
| Gemysk |
| Dichtheid |
| Lipinski |
| Struktuer relatearre |
| Termysk |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 616 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 616 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 604 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 3450 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| logD | 3.97 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 0,062 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,062 g/L | Unbufferd wetter pH 6.99; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,7 x 10-4 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | Unbufferd wetter pH 6.99; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 365.46 | ||
| pKa | 11.82±0.46 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | -1,56±0,70 | Meast basistemperatuer: 25 °C | (1) ACD |
| Dampdruk | 5,56 x 10-11 Torr | Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dichtheid
| Besit | Wearde | Betingst | Boarne |
| Dichtheid | 1,091 ± 0,06 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêr folume | 334,7 ± 3,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij rotearbere obligaasjes | 12 | (1) ACD | |
| H-akseptors | 6 | (1) ACD | |
| H Donateurs | 2 | (1) ACD | |
| H Donor/Akseptor Som | 8 | (1) ACD | |
| logP | 3.974±0.543 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 365.46 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Poaloerflak | 84.9 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termysk
| Besit | Wearde | Betingst | Boarne |
| Siedpunt | 504,1 ± 50,0 °C | Druk: 760 Torr | (1) ACD |
| Enthalpy fan ferdamping | 81,44 ± 3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 258,6±30,1 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
| Koade | Gefaarferklearring | Boarne |
| H301 | Giftich as it ynslokt wurdt | Ynventaris Klassifikaasje en Etikettering fan it Europeesk Gemysk Agintskip (ECHA) - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, Ynventaris Klassifikaasje en Etikettering fan it Europeesk Gemysk Agintskip (ECHA) - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
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