![C20H31NO5 searbhag heptanoic, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 searbhag heptanoic, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Ìomhaigh Sònraichte](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 searbhag heptanoic, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Prìomh Thogalaichean Fiosaigeach | Luach | Suidheachadh |
| Cuideam Moileciuil | 365.46 | - |
| Puing Goil (Ro-innse) | 504.1±50.0 °C | Brùthadh: 760 Torr |
| Dlùths (Ro-innse) | 1.091±0.06 g/cm3 | Teòthachd: 20 °C; Brùthadh: 760 Torr |
| pKa (Ro-innse) | 11.82±0.46 | Teòthachd as searbhaiche: 25 °C |
Gàire Canònach O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomeric 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
Iuchair InChI
AZTSBAWJROLRIQ-LESCRADOSA-N
| Togalaichean a tha rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dlùths |
| Lipinski |
| Co-cheangailte ri Structar |
| Teirmeach |
Bith-eòlasach
| Seilbh | Luach | Suidheachadh | Stòr |
| Factar Bith-chruinneachaidh | 616 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 617 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 617 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 617 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 617 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 617 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 617 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 617 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 616 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 604 | pH 10; Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimigeach
| Seilbh | Luach | Suidheachadh | Stòr |
| Còc | 3450 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Còc | 3460 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Còc | 3460 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Còc | 3460 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Còc | 3460 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Còc | 3460 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Còc | 3460 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Còc | 3460 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Còc | 3450 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Còc | 3390 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Suidheachadh | Stòr |
| logD | 3.97 | pH 2; Teòthachd: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Teòthachd: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Teòthachd: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Teòthachd: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Teòthachd: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Teòthachd: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Teòthachd: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Teòthachd: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Intrinsic Tomad | 0.062 g/L | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 0.062 g/L | Uisge gun bhùfradh pH 6.99; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Intrinsic Molar | 1.7 x 10-4 mol/L | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Suidheachadh | Stòr |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.7 x 10-4 mol/L | Uisge gun bhùfradh pH 6.99; Teòthachd: 25 °C | (1) ACD |
| Cuideam Moileciuil | 365.46 | ||
| pKa | 11.82±0.46 | Teòthachd as searbhaiche: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | Teòthachd as Bunasaiche: 25 °C | (1) ACD |
| Brùthadh-smùide | 5.56 x 10-11 Torr | Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dlùths
| Seilbh | Luach | Suidheachadh | Stòr |
| Dlùths | 1.091±0.06 g/cm3 | Teòthachd: 20 °C; Brùthadh: 760 Torr | (1) ACD |
| Meud Molar | 334.7±3.0 cm3/mol | Teòthachd: 20 °C; Brùthadh: 760 Torr | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Seilbh | Luach | Suidheachadh | Stòr |
| Ceanglaichean a ghabhas rothladh gu saor | 12 | (1) ACD | |
| Gabhadairean H | 6 | (1) ACD | |
| Luchd-tabhartais H | 2 | (1) ACD | |
| Suim Tabhartaiche/Gabhadair H | 8 | (1) ACD | |
| logP | 3.974±0.543 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Moileciuil | 365.46 |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Co-cheangailte ri Structar
| Seilbh | Luach | Suidheachadh | Stòr |
| Raon Uachdar Pòlach | 84.9 A2 | (1) ACD | |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Seilbh | Luach | Suidheachadh | Stòr |
| Puing Goil | 504.1±50.0 °C | Brùthadh: 760 Torr | (1) ACD |
| Enthalpaidh an t-Smùideachaidh | 81.44±3.0 kJ/mol | Brùthadh: 760 Torr | (1) ACD |
| Puing Flash | 258.6±30.1 °C | (1) ACD |
(1) Air obrachadh a-mach le bhith a’ cleachdadh bathar-bog Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Speactra ri fhaighinn
1H NMR
13C NMR
| Còd | Aithris Cunnart | Stòr |
| H301 | Puinnseanta ma shluigear e | Clàr-seòrsachaidh is bileagan Buidheann Cheimigeach na h-Eòrpa (ECHA) - Seòrsachadh is bileagan air an cur an cèill - na fiosan as cumanta, Clàr-seòrsachaidh is bileagan Buidheann Cheimigeach na h-Eòrpa (ECHA) - Seòrsachadh is bileagan air an cur an cèill - na fiosan as cunnartaiche |
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