![C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4-ethyl-7,8-dihydro-4- hydroxy-, (4S)- (9CI, ACI) H319, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4-ethyl-7,8-dihydro-4-hydroxy-, (4S)- (9CI, ACI) H319, H302 Dealbh Sònraichte](https://cdn.globalso.com/nvchem/C13H13NO5-1H-Pyrano.jpg)
C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4-ethyl-7,8-dihydro-4- hydroxy-, (4S)- (9CI, ACI) H319, H302
| Prìomh Thogalaichean Fiosaigeach | Luach | Suidheachadh |
| Cuideam Moileciuil | 263.25 | - |
| Puing Leaghaidh (Deuchainneach) | 177.1-178.3 °C | - |
| Puing Goil (Ro-innse) | 666.6±55.0 °C | Brùthadh: 760 Torr |
| Dlùths (Ro-innse) | 1.50±0.1 g/cm3 | Teòthachd: 20 °C; Brùthadh: 760 Torr |
| pKa (Ro-innse) | 11.20±0.20 | Teòthachd as searbhaiche: 25 °C |
Gàire Canònach O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
Isomeric SMILES C(C)[C@]1(O)C2=C(C(=O)N3C(=C2)C(=O)CC3)COC1=O
InChI
InChI=1S/C13H13NO5/c1-2-13(18)8-5-9-10(15)3-4-14(9)11(16)7(8)6-19-12(13)17/h5,18H,2-4,6H2,1H3/t11-/m
Iuchair InChI
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
5 Ainmean Eile airson a’ Stuth seo
(4S)-4-Ethyl-7,8-dihydro-4-hydroxy-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione (ACI); 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4- ethyl-7,8-dihydro-4-hydroxy-, (S)- (ZCI); (4S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)trione; (4S)-4-Ethyl-4-
haidreocsaidh-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10-trione; (S)-4-Ethyl-4-hiodrocsaidh-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10 (4H)-trione
| Togalaichean a tha rim faighinn |
| Optaigeach agus Sgaoileadh |
| Teirmeach |
Optaigeach agus Sgaoileadh
| Seilbh | Luach | Suidheachadh | Stòr |
| Cumhachd rothlach optaigeach | +120.6 ceum | c: 0.62 g/100mL; Fuasglaiche: Clòraform | (1) IC |
| Cumhachd rothlach optaigeach | +120.57 ceum | c: 0.62 g/100mL; Fuasglaiche: Clòraform; Teòthachd: 20 °C | (2) IC |
| Cumhachd rothlach optaigeach | +119.57 ceum | c: 1.0 g/100mL; Fuasglaiche: Clòraform; λ: 589.3 nm; Teòthachd: 25 °C | (3) CAS |
| Cumhachd rothlach optaigeach | +119.57 ceum·mL/g·dm | c: 1.0 g/100mL; Fuasglaiche: Clòraform; λ: Loidhne D sodium; Teòthachd: 25 °C | (4) CAS |
| Cumhachd rothlach optaigeach | +117.6 ceum | c: 0.56 g/100mL; Fuasglaiche: Clòraform; Teòthachd: 23 °C | (5) IC |
| Cumhachd rothlach optaigeach | +116.14 ceum·mL/g·dm | c: 1.0 g/100mL; Fuasglaiche: Clòraform; λ: Loidhne D sodium; Teòthachd: 26 °C | (4) CAS |
| Cumhachd rothlach optaigeach | +96 ceum | c: 0.40 g/100mL; Teòthachd: 21 °C | (6) IC |
| Cumhachd rothlach optaigeach | +77.8 ceum | c: 0.62 g/100mL; Fuasglaiche: Clòraform; λ: 589.3 nm; Teòthachd: 25 °C | (7) CAS |
(1) Terasawa, Hirofumi; Iris Ceimigeach is Cungaidhean-leighis, (1989), 37(12), 3382-5, CAplus
(2) Tagawa, Hiroaki; EP220601, A1, 1987, CAplus
(3) Henegar, Kevin E.; Iris Ceimigeachd Organach, (1997), 62(19), 6588-6597, CAplus
(4) Watanabe, Tatsuya; Ceimigeachd - Iris Àisianach, (2013), 8(3), 630-638, CAplus
(5) Ejima, Akio; Iris a’ Chomann Cheimigeach, Gnìomhan Perkin 1: Ceimigeachd Organach is Bith-Organach (1972-1999), (1990)(1), 27-31, CAplus
(6) Wani, Mansukh C.; Journal of Medicinal Chemistry, (1987), 30(12), 2317-19, CAplus
(7) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
Teirmeach
| Seilbh | Luach | Suidheachadh | Stòr | |
| Puing Leaghaidh | 183-185 °C (lobhadh) | (1) CAS | ||
| Puing Leaghaidh | 177.1-178.3 °C | (2) CAS | ||
| Puing Leaghaidh | 176-177 °C (lobhadh) | (3) IC | ||
| Puing Leaghaidh | 169-170 °C | Fuasglaiche: | Acetate eitile | (4) IC |
(1) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
(2) Henegar, Kevin E.; Iris Ceimigeachd Organach, (1997), 62(19), 6588-6597, CAplus
(3) Ejima, Akio; Iris a’ Chomann Cheimigeach, Gnìomhan Perkin 1: Ceimigeachd Organach is Bith-Organach (1972-1999), (1990)(1), 27-31, CAplus
(4) Wani, Mansukh C.; Journal of Medicinal Chemistry, (1987), 30(12), 2317-19, CAplus
Speactra ri fhaighinn
1H NMR
Aifreann
| Togalaichean a tha rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dlùths |
| Lipinski |
| Co-cheangailte ri Structar |
| Teirmeach |
Bith-eòlasach
| Seilbh | Luach | Suidheachadh | Stòr |
| Factar Bith-chruinneachaidh | 1.0 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 1.0 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 1.0 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 1.0 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 1.0 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 1.0 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 1.0 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 1.0 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 1.0 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Factar Bith-chruinneachaidh | 1.0 | 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 | 7.37 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.37 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.37 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.37 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.37 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.37 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.37 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Suidheachadh | Stòr |
| Còc | 7.37 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Còc | 7.33 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Còc | 6.94 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logD | -0.94 | pH 1; Teòthachd: 25 °C | (1) ACD |
| logD | -0.94 | pH 2; Teòthachd: 25 °C | (1) ACD |
| logD | -0.94 | pH 3; Teòthachd: 25 °C | (1) ACD |
| logD | -0.94 | pH 4; Teòthachd: 25 °C | (1) ACD |
| logD | -0.94 | pH 5; Teòthachd: 25 °C | (1) ACD |
| logD | -0.94 | pH 6; Teòthachd: 25 °C | (1) ACD |
| logD | -0.94 | pH 7; Teòthachd: 25 °C | (1) ACD |
| logD | -0.94 | pH 8; Teòthachd: 25 °C | (1) ACD |
| logD | -0.94 | pH 9; Teòthachd: 25 °C | (1) ACD |
| logD | -0.96 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logP | -0.936±0.842 | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Intrinsic Tomad | 371 g/L | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 371 g/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 371 g/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 371 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 371 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 371 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 371 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 371 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 371 g/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 371 g/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 392 g/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd mais | 371 g/L | Uisge gun bhùfradh pH 5.53; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Intrinsic Molar | 1.41 mol/L | Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.41 mol/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.41 mol/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.41 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.41 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| So-sgaoilteachd Mhòlar | 1.41 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Suidheachadh | Stòr | |
| So-sgaoilteachd Mhòlar | 1.41 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD | |
| So-sgaoilteachd Mhòlar | 1.41 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD | |
| So-sgaoilteachd Mhòlar | 1.41 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD | |
| So-sgaoilteachd Mhòlar | 1.41 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD | |
| So-sgaoilteachd Mhòlar | 1.49 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD | |
| So-sgaoilteachd Mhòlar | 1.41 mol/L | Uisge gun bhùfradh pH 5.53; Teòthachd: 25 °C | (1) ACD | |
| Cuideam Moileciuil | 263.25 | |||
| pKa | 11.20±0.20 | Teòthachd as searbhaiche: 25 °C | (1) ACD | |
| pKa | -2.24±0.40 | Teòthachd as Bunasaiche: 25 °C | (1) ACD | |
| Brùthadh-smùide | 1.29 x 10-20 | 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 | 1.50±0.1 g/cm3 | Teòthachd: 20 °C; Brùthadh: 760 Torr | (1) ACD |
| Meud Molar | 174.8±5.0 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 | 2 | (1) ACD | |
| Gabhadairean H | 6 | (1) ACD | |
| Luchd-tabhartais H | 1 | (1) ACD | |
| Suim Tabhartaiche/Gabhadair H | 7 | (1) ACD | |
| logP | -0.936±0.842 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Moileciuil | 263.25 |
(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 | 83.9 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 | 666.6±55.0 °C | Brùthadh: 760 Torr | (1) ACD |
| Enthalpaidh an t-Smùideachaidh | 112.17±6.0 kJ/mol | Brùthadh: 760 Torr | (1) ACD |
| Puing Flash | 357.0±31.5 °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 |
| H319 | Ag adhbhrachadh irioslachd throm nan sùilean | 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 |
| H302 | Cunnartach 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 |
Fiosrachadh Gnìomhachais Dìomhair: Poblach
| Co-fhaclan Riaghlaidh | ||
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno(3,4-f)indolizine-3,6,10(4H)-trione | - | Frangach |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno[3,4-f]indolizine-3,6,10(4H)-trione | - | Frangach |
| (S)-4-Eitiol-4-hiodrocsai-7,8-dihydro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trion | - | Danmhairgis, Gearmailtis |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizine-3,6,10(4H)-trion | - | Duitseach |
| (S)-4-Eitiol-4-hiodrocsai-7,8-dihydro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trion | - | Danmhairgis, Gearmailtis |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trion | - | Duitseach |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione | - | - |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano(3,4-f) indolizina-3,6,10(4H)-triona | - | Portagailis, Spàinntis |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f] indolizina-3,6,10(4H)-triona | - | Portagailis, Spàinntis |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trione | - | Eadailteach |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trione | - | Eadailteach |
| (S)-4-eitiol-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Suaineach |
| (S)-4-eitiol-4-hydroxi-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Suaineach |
| (S)-4-etyli-4-hydroksi-7,8-dihydro-1H-pyrano(3,4-f) indolitsiini-3,6,10(4H)-trioni | - | Fionnlaineach |
| (S)-4-etyli-4-hydroksi-7,8-dihydro-1H-pyrano[3,4-f] indolitsiini-3,6,10(4H)-trioni | - | Fionnlaineach |
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