![C20H31NO5 Heptansäure, 3-Hydroxy-5-Methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptansäure, 3-Hydroxy-5-Methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Ausgezeechent Bild](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptansäure, 3-Hydroxy-5-Methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 365,46 | - |
| Kachpunkt (virausgesot) | 504,1 ± 50,0 °C | Press: 760 Torr |
| Dicht (virausgesot) | 1,091 ± 0,06 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
| pKa (virausgesot) | 11,82±0,46 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomeresch SMILES [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)25-13-15-10-8-7-9-11-15/h7-11,14,16,18,22H,6,12-13H2,1-5 H3,(H,21,24)/t14-,16+,18-/m0/s1
InChI Schlëssel
AZTSBAWJROLRIQ-LESCRADOSA-N
| Eegeschafte verfügbar |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
| Thermesch |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 616 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 617 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 617 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 617 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 617 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 617 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 617 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 617 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 616 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 604 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 3450 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Temperatur: 25 °C | (1) ACD |
| log D | 3,97 | pH 1; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| log D | 3,97 | pH 2; Temperatur: 25 °C | (1) ACD |
| log D | 3,97 | pH 3; Temperatur: 25 °C | (1) ACD |
| log D | 3,97 | pH 4; Temperatur: 25 °C | (1) ACD |
| log D | 3,97 | pH 5; Temperatur: 25 °C | (1) ACD |
| log D | 3,97 | pH 6; Temperatur: 25 °C | (1) ACD |
| log D | 3,97 | pH 7; Temperatur: 25 °C | (1) ACD |
| log D | 3,97 | pH 8; Temperatur: 25 °C | (1) ACD |
| log D | 3,97 | pH 9; Temperatur: 25 °C | (1) ACD |
| log D | 3,96 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 3,974±0,543 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 0,062 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 0,062 g/l | Ongebuffert Waasser pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 1,7 x 10-4 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,7 x 10-4 mol/l | Ongebuffert Waasser pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 365,46 | ||
| pKa | 11,82±0,46 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | -1,56±0,70 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
| Damp Drock | 5,56 x 10-11 Torr | Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,091 ± 0,06 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 334,7 ± 3,0 cm3/mol | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 12 | (1) ACD | |
| H Akzepter | 6 | (1) ACD | |
| H Donateuren | 2 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 8 | (1) ACD | |
| logP | 3,974±0,543 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 365,46 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 84, 9a2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Kachpunkt | 504,1 ± 50,0 °C | Press: 760 Torr | (1) ACD |
| Enthalpie vun der Verdampfung | 81,44±3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 258,6±30,1 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
| Code | Gefor Ausso | Quell |
| H301 | Gëfteg wann geschluecht | European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified Classification and Labeling - Most common notifications, European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified classification and labelling - most serious notifications |
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