![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, Ìomhaigh sònraichte H302](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 fheartan corporra | Luach | Staid |
| Cuideam Molecular | 263.25 | - |
| Rubha leaghaidh (Deuchainneach) | 177.1-178.3 °C | - |
| puing ghoil (ri dùil) | 666.6±55.0 °C | Brùth: 760 Torr |
| Dùmhlachd (Ro-innse) | 1.50 ± 0.1 g / cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr |
| pKa (Air a ro-innse) | 11.20±0.20 | Teòthachd as searbhach: 25 °C |
Canonical SMILES 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/t13-/m0/s1
Iuchrach InChI
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
5 Ainmean Eile air son an Fhois so
(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-
hydroxy-7,8-dihydro-1H-pyrano[3,4-f] indolizine-3,6,10-trione;(S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f] indolizine-3,6,10 (4H) -trione
| Togalaichean rim faighinn |
| Optical agus sgapaidh |
| Teirmeach |
Optical agus sgapaidh
| Seilbh | Luach | Staid | Stòr |
| Cumhachd Rotatory Optical | +120.6 ceum | c: 0.62 g / 100mL;Fuasgladh: cloroform | (1) IC |
| Cumhachd Rotatory Optical | +120.57 ceum | c: 0.62 g / 100mL;Fuasgladh: Cloroform;Teòthachd: 20 °C | (2) IC |
| Cumhachd Rotatory Optical | +119.57 ceum | c: 1.0 g / 100mL;Fuasgladh: Cloroform;λ: 589.3 nm;Teòthachd: 25 °C | (3) CAS |
| Cumhachd Rotatory Optical | +119.57 ceum · mL/g·dm | c: 1.0 g / 100mL;Fuasgladh: Cloroform;λ: loidhne sodium D;Teòthachd: 25 °C | (4) CAS |
| Cumhachd Rotatory Optical | +117.6 ceum | c: 0.56 g/100mL;Fuasgladh: Cloroform;Teòthachd: 23 °C | (5) IC |
| Cumhachd Rotatory Optical | +116.14 ceum · mL/g·dm | c: 1.0 g / 100mL;Fuasgladh: Cloroform;λ: loidhne sodium D;Teòthachd: 26 °C | (4) CAS |
| Cumhachd Rotatory Optical | +96 ceum | c: 0.40 g / 100mL;Teòthachd: 21 °C | (6) IC |
| Cumhachd Rotatory Optical | +77.8 ceum | c: 0.62 g / 100mL;Fuasgladh: Cloroform;λ: 589.3 nm;Teòthachd: 25 °C | (7) CAS |
(1) Terasawa, Hirofumi;Iris Cheimigeach & Cungaidh-leigheis, (1989), 37(12), 3382-5, CAplus
(2) Tagawa, Hiroaki;EP220601, A1, 1987, CAplus
(3) Henegar, Caoimhin E.;Journal of Organic Chemistry, (1997), 62(19), 6588-6597, CAplus
(4) Watanabe, Tatsuya;Ceimigeachd - An Asian Journal, (2013), 8(3), 630-638, CAplus
(5) Ejima, Akio;Journal of the Chemical Society, Perkin Gnìomhan 1: Organic and Bio-Organic Ceimigeachd (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 | Staid | Stòr | |
| Rubha leaghaidh | 183-185 ° C (decomp) | (1) CAS | ||
| Rubha leaghaidh | 177.1-178.3 °C | (2) CAS | ||
| Rubha leaghaidh | 176-177 ° C (decomp) | (3) IC | ||
| Rubha leaghaidh | 169-170 ° C | Fuasgladh: | Acetate ethyl | (4) IC |
(1) Kuang, Yun-Yan;Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
(2) Henegar, Caoimhin E.;Journal of Organic Chemistry, (1997), 62(19), 6588-6597, CAplus
(3) Ejima, Akio;Journal of the Chemical Society, Perkin Gnìomhan 1: Organic and Bio-Organic Ceimigeachd (1972-1999), (1990)(1), 27-31, CAplus
(4) Wani, Mansukh C.;Journal of Medicinal Chemistry, (1987), 30(12), 2317-19, CAplus
Spectra ri fhaighinn
1H NMR
Aifreann
| Togalaichean rim faighinn |
| Bith-eòlasach |
| Ceimigeach |
| Dùmhlachd |
| Lipinski |
| Structar Co-cheangailte |
| Teirmeach |
Bith-eòlasach
| Seilbh | Luach | Staid | 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 a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimigeach
| Seilbh | Luach | Staid | 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 | Staid | 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 |
| Mòr-fhuasgladh gnèitheach | 371 g/l | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 371 g/l | pH 1;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 371 g/l | pH 2;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 371 g/l | pH 3;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 371 g/l | pH 4;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 371 g/l | pH 5;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 371 g/l | pH 6;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 371 g/l | pH 7;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 371 g/l | pH 8;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 371 g/l | pH 9;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 392 g/l | pH 10;Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 371 g/l | Uisge gun bhacadh pH 5.53;Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 1.41 mol / l | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.41 mol / l | pH 1;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.41 mol / l | pH 2;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.41 mol / l | pH 3;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.41 mol / l | pH 4;Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.41 mol / l | pH 5;Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr | |
| Solubility Molar | 1.41 mol / l | pH 6;Teòthachd: 25 °C | (1) ACD | |
| Solubility Molar | 1.41 mol / l | pH 7;Teòthachd: 25 °C | (1) ACD | |
| Solubility Molar | 1.41 mol / l | pH 8;Teòthachd: 25 °C | (1) ACD | |
| Solubility Molar | 1.41 mol / l | pH 9;Teòthachd: 25 °C | (1) ACD | |
| Solubility Molar | 1.49 mol / l | pH 10;Teòthachd: 25 °C | (1) ACD | |
| Solubility Molar | 1.41 mol / l | Uisge gun bhacadh pH 5.53;Teòthachd: 25 °C | (1) ACD | |
| Cuideam Molecular | 263.25 | |||
| pKa | 11.20±0.20 | Teòthachd as searbhach: 25 °C | (1) ACD | |
| pKa | -2.24±0.40 | Teòthachd as bunaitiche: 25 °C | (1) ACD | |
| Brùthadh vapor | 1.29 x 10-20 | Torr | Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dùmhlachd
| Seilbh | Luach | Staid | Stòr |
| Dùmhlachd | 1.50 ± 0.1 g / cm3 | Teòthachd: 20 ° C;Brùth: 760 Torr | (1) ACD |
| Meud Molar | 174.8 ± 5.0 cm3 / mol | Teòthachd: 20 ° C;Brùth: 760 Torr | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Seilbh | Luach | Staid | Stòr |
| Bannan Rotatable an-asgaidh | 2 | (1) ACD | |
| H Luchd-gabhail | 6 | (1) ACD | |
| H Luchd-tabhartais | 1 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 7 | (1) ACD | |
| logP | -0.936±0.842 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 263.25 |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structar Co-cheangailte
| Seilbh | Luach | Staid | Stòr |
| Raon uachdar Polar | 83.9 A2 | (1) ACD | |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Seilbh | Luach | Staid | Stòr |
| Rubha Goil | 666.6±55.0 °C | Brùth: 760 Torr | (1) ACD |
| Enthalpy vaporization | 112.17 ± 6.0 kJ / mol | Brùth: 760 Torr | (1) ACD |
| Flash puing | 357.0±31.5 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ri fhaighinn
1H NMR
13C NMR
| Còd | Aithris Cunnart | Stòr |
| H319 | Bidh e ag adhbhrachadh irioslachd mòr nan sùilean | Clàr Seòrsachadh & Labeling Buidheann Ceimigeach na h-Eòrpa (ECHA) - Seòrsachadh fiosraichte agus bileagan - fiosan as cumanta, Clàr Seòrsachadh is Labeling Buidheann Ceimigeach na h-Eòrpa (ECHA) - Seòrsachadh fiosraichte agus bileagan - fiosan as miosa |
| H302 | Doirbh ma thèid a shlugadh | Clàr Seòrsachadh & Labeling Buidheann Ceimigeach na h-Eòrpa (ECHA) - Seòrsachadh fiosraichte agus bileagan - fiosan as cumanta, Clàr Seòrsachadh is Labeling Buidheann Ceimigeach na h-Eòrpa (ECHA) - Seòrsachadh fiosraichte agus bileagan - fiosan as miosa |
Fiosrachadh Gnothachais Dìomhair: Poblach
| Synonyms 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-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(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] 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-etyl-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f) indolizin-3,6,10(4H)-trion | - | Suaineach |
| (S)-4-etyl-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 |
Mion-fhiosrachadh a rèir Dùthaich / Liostaichean Eadar-nàiseanta & Eile
Còd Tariff Co-chòrdaichte: 293499 Fiosrachadh Dùthaich/sgìre ri fhaighinn
Geàrr-chunntas an Aonaidh Eòrpaich
Brataichean an EU
Còd Cusbainn an EU CN: 29349990
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