![C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trion, 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)-trion, 4-ethyl-7,8-dihydro-4- hydroxy-, (4S)- (9CI, ACI) H319, Delwedd dan Sylw H302](https://cdn.globalso.com/nvchem/C13H13NO5-1H-Pyrano.jpg)
C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trion, 4-ethyl-7,8-dihydro-4- hydroxy-, (4S)- (9CI, ACI) H319, H302
| Priodweddau Ffisegol Allweddol | Gwerth | Cyflwr |
| Pwysau Moleciwlaidd | 263.25 | - |
| Pwynt Toddi (Arbrofol) | 177.1-178.3 °C | - |
| Berwbwynt (Rhagweld) | 666.6 ±55.0 °C | Gwasg: 760 Torr |
| Dwysedd (Rhagweld) | 1.50 ± 0.1 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr |
| pKa (Rhagweld) | 11.20±0.20 | Tymheredd Mwyaf Asidig: 25 °C |
Canonical SMILES O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
Gwên Isomeric 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
Allwedd InChI
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
5 Enwau Eraill ar y Sylwedd hwn
(4S)-4-Ethyl-7,8-dihydro-4-hydroxy-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trion (ACI); 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trion, 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)trion; (4S)-4-Ethyl-4-
hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10-trion; (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10 (4H)-trion
| Eiddo ar gael |
| Optegol a Gwasgaru |
| Thermol |
Optegol a Gwasgaru
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Pŵer Rotatory Optegol | +120.6 deg | c: 0.62 g/100mL; Hydoddydd: Clorofform | (1) IC |
| Pŵer Rotatory Optegol | +120.57 deg | c: 0.62 g/100mL; Hydoddydd: Clorofform; Tymheredd: 20 °C | (2) IC |
| Pŵer Rotatory Optegol | +119.57 deg | c: 1.0 g/100mL; Hydoddydd: Clorofform; λ: 589.3 nm; Tymheredd: 25 °C | (3) CAS |
| Pŵer Rotatory Optegol | +119.57 gradd·mL/g·dm | c: 1.0 g/100mL; Hydoddydd: Clorofform; λ: Sodiwm D llinell; Tymheredd: 25 °C | (4) CAS |
| Pŵer Rotatory Optegol | +117.6 deg | c: 0.56 g/100mL; Hydoddydd: Clorofform; Tymheredd: 23 °C | (5) IC |
| Pŵer Rotatory Optegol | +116.14 gradd·mL/g·dm | c: 1.0 g/100mL; Hydoddydd: Clorofform; λ: Sodiwm D llinell; Tymheredd: 26 °C | (4) CAS |
| Pŵer Rotatory Optegol | +96 deg | c: 0.40 g/100mL; Tymheredd: 21 °C | (6) IC |
| Pŵer Rotatory Optegol | +77.8 deg | c: 0.62 g/100mL; Hydoddydd: Clorofform; λ: 589.3 nm; Tymheredd: 25 °C | (7) CAS |
(1) Terasawa, Hirofumi; Bwletin Cemegol a Fferyllol, (1989), 37(12), 3382-5, CAPplus
(2) Tagawa, Hiroaki; EP220601, A1, 1987, CAPplus
(3) Henegar, Kevin E.; Journal of Organic Chemistry, (1997), 62(19), 6588-6597, CAPlus
(4) Watanabe, Tatsuya; Cemeg - Cylchgrawn Asiaidd, (2013), 8(3), 630-638, CAplus
(5) Ejima, Akio; Cyfnodolyn y Gymdeithas Gemegol, Perkin Trafodion 1: Cemeg Organig a Bio-Organig (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
Thermol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell | |
| Ymdoddbwynt | 183-185 ° C (dadelfennu) | (1) CAS | ||
| Ymdoddbwynt | 177.1-178.3 °C | (2) CAS | ||
| Ymdoddbwynt | 176-177 °C (dadgrynhoi) | (3) IC | ||
| Ymdoddbwynt | 169-170 °C | Hydoddydd: | Asetad ethyl | (4) IC |
(1) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
(2) Henegar, Kevin E.; Journal of Organic Chemistry, (1997), 62(19), 6588-6597, CAPlus
(3) Ejima, Akio; Cyfnodolyn y Gymdeithas Gemegol, Perkin Trafodion 1: Cemeg Organig a Bio-Organig (1972-1999), (1990)(1), 27-31, CAplus
(4) Wani, Mansukh C.; Journal of Medicinal Chemistry, (1987), 30(12), 2317-19, CAPlus
Sbectra ar gael
1H NMR
Offeren
| Eiddo ar gael |
| Biolegol |
| Cemegol |
| Dwysedd |
| Lipinski |
| Strwythur Cysylltiedig |
| Thermol |
Biolegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 1.0 | pH 10; Tymheredd: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Cemegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Koc | 7.37 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Koc | 7.37 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Koc | 7.37 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Koc | 7.37 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Koc | 7.37 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Koc | 7.37 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Koc | 7.37 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Koc | 7.37 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Koc | 7.33 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Koc | 6.94 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logD | -0.94 | pH 1; Tymheredd: 25 °C | (1) ACD |
| logD | -0.94 | pH 2; Tymheredd: 25 °C | (1) ACD |
| logD | -0.94 | pH 3; Tymheredd: 25 °C | (1) ACD |
| logD | -0.94 | pH 4; Tymheredd: 25 °C | (1) ACD |
| logD | -0.94 | pH 5; Tymheredd: 25 °C | (1) ACD |
| logD | -0.94 | pH 6; Tymheredd: 25 °C | (1) ACD |
| logD | -0.94 | pH 7; Tymheredd: 25 °C | (1) ACD |
| logD | -0.94 | pH 8; Tymheredd: 25 °C | (1) ACD |
| logD | -0.94 | pH 9; Tymheredd: 25 °C | (1) ACD |
| logD | -0.96 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logP | -0.936±0.842 | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid Torfol | 371 g/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 371 g/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 371 g/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 371 g/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 371 g/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 371 g/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 371 g/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 371 g/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 371 g/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 371 g/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 392 g/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 371 g/L | Dŵr heb ei glustogi pH 5.53; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid molar | 1.41 mol/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.41 mol/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.41 mol/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.41 mol/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.41 mol/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.41 mol/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell | |
| Hydoddedd Molar | 1.41 mol/L | pH 6; Tymheredd: 25 °C | (1) ACD | |
| Hydoddedd Molar | 1.41 mol/L | pH 7; Tymheredd: 25 °C | (1) ACD | |
| Hydoddedd Molar | 1.41 mol/L | pH 8; Tymheredd: 25 °C | (1) ACD | |
| Hydoddedd Molar | 1.41 mol/L | pH 9; Tymheredd: 25 °C | (1) ACD | |
| Hydoddedd Molar | 1.49 mol/L | pH 10; Tymheredd: 25 °C | (1) ACD | |
| Hydoddedd Molar | 1.41 mol/L | Dŵr heb ei glustogi pH 5.53; Tymheredd: 25 °C | (1) ACD | |
| Pwysau Moleciwlaidd | 263.25 | |||
| pKa | 11.20±0.20 | Tymheredd Mwyaf Asidig: 25 °C | (1) ACD | |
| pKa | -2.24±0.40 | Tymheredd Mwyaf Sylfaenol: 25 °C | (1) ACD | |
| Pwysedd Anwedd | 1.29 x 10-20 | Torr | Tymheredd: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dwysedd
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Dwysedd | 1.50 ± 0.1 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
| Cyfrol Molar | 174.8±5.0 cm3/mol | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Bondiau Cylchdroadwy | 2 | (1) ACD | |
| H Derbynwyr | 6 | (1) ACD | |
| H Rhoddwyr | 1 | (1) ACD | |
| H Swm Rhoddwr/Derbynnydd | 7 | (1) ACD | |
| logP | -0.936±0.842 | Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 263.25 |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Strwythur Cysylltiedig
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Arwynebedd Pegynol | 83.9 A2 | (1) ACD | |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Berwbwynt | 666.6 ±55.0 °C | Gwasg: 760 Torr | (1) ACD |
| Enthalpi o Anweddu | 112.17±6.0 kJ/mol | Gwasg: 760 Torr | (1) ACD |
| Pwynt fflach | 357.0±31.5 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Sbectra ar gael
1H NMR
13C NMR
| Cod | Datganiad Perygl | Ffynhonnell |
| H319 | Yn achosi llid llygaid difrifol | Rhestr Dosbarthu a Labelu yr Asiantaeth Cemegol Ewropeaidd (ECHA) - Dosbarthiad a labelu hysbysedig - hysbysiadau mwyaf cyffredin, Rhestr Dosbarthu a Labelu Asiantaeth Cemegol Ewropeaidd (ECHA) - Dosbarthiad a labelu hysbysedig - hysbysiadau mwyaf difrifol |
| H302 | Niweidiol os llyncu | Rhestr Dosbarthu a Labelu yr Asiantaeth Cemegol Ewropeaidd (ECHA) - Dosbarthiad a labelu hysbysedig - hysbysiadau mwyaf cyffredin, Rhestr Dosbarthu a Labelu Asiantaeth Cemegol Ewropeaidd (ECHA) - Dosbarthiad a labelu hysbysedig - hysbysiadau mwyaf difrifol |
Gwybodaeth Busnes Gyfrinachol: Cyhoeddus
| Cyfystyron Rheoleiddio | ||
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno(3,4-f)indolizine-3,6,10(4H)-trion | - | Ffrangeg |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno[3,4-f]indolizine-3,6,10(4H)-trion | - | Ffrangeg |
| (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Daneg, Almaeneg |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizine-3,6,10(4H)-trion | - | Iseldireg |
| (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Daneg, Almaeneg |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trion | - | Iseldireg |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trion | - | - |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano(3,4-f)indolizina-3,6,10(4H)-triona | - | Portiwgaleg, Sbaeneg |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-triona | - | Portiwgaleg, Sbaeneg |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trion | - | Eidaleg |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trion | - | Eidaleg |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Swedeg |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Swedeg |
| (S)-4-etyli-4-hydroksi-7,8-dihydro-1H-pyrano(3,4-f)indolitsiini-3,6,10(4H)-trioni | - | Ffinneg |
| (S)-4-etyli-4-hydroksi-7,8-dihydro-1H-pyrano[3,4-f]indolitsiini-3,6,10(4H)-trioni | - | Ffinneg |
Manylion fesul Gwlad/Rhyngwladol a Rhestrau Eraill
Cod Tariff wedi'i Gysoni: 293499 Gwybodaeth Gwlad/Rhanbarth Ar Gael
Crynodeb o'r Undeb Ewropeaidd
Baneri'r UE
Cod Tollau'r UE CN : 29349990
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