![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 Featured Image](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
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 263.25 | - |
| Smeltpunt (experimenteel) | 177.1-178.3 ° C | - |
| Kookpunt (voorspeld) | 666,6 ± 55,0 ° C | Press: 760 Torr |
| Dichtheid (voorspeld) | 1,50 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 11,20 ± 0,20 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C1C2 = C (C = C3C (= O) CCN13) C (O) (C (= O) OC2) CC
Isomere glimlach 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
Inchi sleutel
Igkwogmvaoyvsj-zdusscgksa-n
5 andere namen voor deze stof
(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
| Eigenschappen beschikbaar |
| Optisch en verstrooiend |
| Thermisch |
Optisch en verstrooiend
| Eigendom | Waarde | Voorwaarde | Bron |
| Optisch rotatiekracht | +120,6 graden | C: 0,62 g/100 ml; Oplosmiddel: chloroform | (1) IC |
| Optisch rotatiekracht | +120,57 graden | C: 0,62 g/100 ml; Oplosmiddel: chloroform; Temp: 20 ° C | (2) IC |
| Optisch rotatiekracht | +119.57 graden | C: 1,0 g/100 ml; Oplosmiddel: chloroform; λ: 589,3 nm; Temp: 25 ° C | (3) CAS |
| Optisch rotatiekracht | +119.57 graden · ml/g · DM | C: 1,0 g/100 ml; Oplosmiddel: chloroform; λ: natrium D -lijn; Temp: 25 ° C | (4) CAS |
| Optisch rotatiekracht | +117,6 graden | C: 0,56 g/100 ml; Oplosmiddel: chloroform; Temp: 23 ° C | (5) IC |
| Optisch rotatiekracht | +116.14 graden · ml/g · DM | C: 1,0 g/100 ml; Oplosmiddel: chloroform; λ: natrium D -lijn; Temp: 26 ° C | (4) CAS |
| Optisch rotatiekracht | +96 graden | C: 0,40 g/100 ml; Temp: 21 ° C | (6) IC |
| Optisch rotatiekracht | +77,8 graden | C: 0,62 g/100 ml; Oplosmiddel: chloroform; λ: 589,3 nm; Temp: 25 ° C | (7) CAS |
(1) Terasawa, Hirofumi; Chemical & Pharmaceutical Bulletin, (1989), 37 (12), 3382-5, caplus
(2) Tagawa, Hiroaki; EP220601, A1, 1987, Caplus
(3) Henegar, Kevin E.; Journal of Organic Chemistry, (1997), 62 (19), 6588-6597, Caplus
(4) Watanabe, Tatsuya; Chemie - An Asian Journal, (2013), 8 (3), 630-638, Caplus
(5) Ejima, Akio; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (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
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron | |
| Smeltpunt | 183-185 ° C (decomp) | (1) CAS | ||
| Smeltpunt | 177.1-178.3 ° C | (2) CAS | ||
| Smeltpunt | 176-177 ° C (decomp) | (3) IC | ||
| Smeltpunt | 169-170 ° C | Oplosmiddel: | Ethylacetaat | (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; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), (1990) (1), 27-31, Caplus
(4) Wani, Mansukh C.; Journal of Medicinal Chemistry, (1987), 30 (12), 2317-19, Caplus
Spectra beschikbaar
1H NMR
Massa
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
| Thermisch |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Chemisch
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 7.37 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 7.37 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 7.37 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 7.37 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 7.37 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 7.37 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 7.37 | pH 7; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 7.37 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 7.33 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 6.94 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | -0.94 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | -0.94 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | -0.94 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | -0.94 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | -0.94 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | -0.94 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | -0.94 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | -0.94 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | -0.94 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | -0.96 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | -0.936 ± 0,842 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 371 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 371 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 371 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 371 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 371 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 371 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 371 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 371 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 371 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 371 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 392 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 371 g/l | Ongebufferde water pH 5,53; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 1.41 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.41 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.41 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.41 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.41 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.41 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron | |
| Molaire oplosbaarheid | 1.41 mol/l | pH 6; Temp: 25 ° C | (1) ACD | |
| Molaire oplosbaarheid | 1.41 mol/l | pH 7; Temp: 25 ° C | (1) ACD | |
| Molaire oplosbaarheid | 1.41 mol/l | pH 8; Temp: 25 ° C | (1) ACD | |
| Molaire oplosbaarheid | 1.41 mol/l | pH 9; Temp: 25 ° C | (1) ACD | |
| Molaire oplosbaarheid | 1.49 mol/l | pH 10; Temp: 25 ° C | (1) ACD | |
| Molaire oplosbaarheid | 1.41 mol/l | Ongebufferde water pH 5,53; Temp: 25 ° C | (1) ACD | |
| Molecuulgewicht | 263.25 | |||
| pka | 11,20 ± 0,20 | Meest zure temperatuur: 25 ° C | (1) ACD | |
| pka | -2,24 ± 0,40 | Meest basistemperatuur: 25 ° C | (1) ACD | |
| Dampdruk | 1.29 x 10-20 | Torr | Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Dikte
| Eigendom | Waarde | Voorwaarde | Bron |
| Dikte | 1,50 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 174,8 ± 5,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 2 | (1) ACD | |
| H ACCEPTORS | 6 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptor -som | 7 | (1) ACD | |
| logp | -0.936 ± 0,842 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 263.25 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 83.9 A2 | (1) ACD | |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Kookpunt | 666,6 ± 55,0 ° C | Press: 760 Torr | (1) ACD |
| Enthalpie van verdamping | 112.17 ± 6,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flitspunt | 357,0 ± 31,5 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1H NMR
13c NMR
| Code | Gevarenverklaring | Bron |
| H319 | Veroorzaakt ernstige irritatie | European Chemical Agency (ECHA) Classification & Labeling Inventory - aangemelde classificatie en etikettering - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie & Labeling Inventaris - Gemelde classificatie en labeling - De meest ernstige meldingen |
| H302 | Schadelijk als ze worden ingeslikt | European Chemical Agency (ECHA) Classification & Labeling Inventory - aangemelde classificatie en etikettering - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie & Labeling Inventaris - Gemelde classificatie en labeling - De meest ernstige meldingen |
Vertrouwelijke zakelijke informatie: publiek
| Regelgevende synoniemen | ||
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno (3,4-f) indolizine-3,6,10 (4H) -trione | - | Frans |
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno [3,4-f] indolizine-3,6,10 (4H) -trione | - | Frans |
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano (3,4-F) indolizine-3,6,10 (4H) -trion | - | Deens, Duits |
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano (3,4-f) indolizine-3,6,10 (4H) -trion | - | Nederlands |
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano [3,4-f] indolizine-3,6,10 (4H) -trion | - | Deens, Duits |
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano [3,4-f] indolizine-3,6,10 (4H) -trion | - | Nederlands |
| (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 | - | Portugees, Spaans |
| (S) -4-Etil-4-Hidroxi-7,8-dihidro-1H-Pirano [3,4-F] Indolizina-3,6,10 (4H) -triona | - | Portugees, Spaans |
| (S) -4-Etil-4-Idrossi-7,8-diidro-1H-Pirano (3,4-F) Indolizin-3,6,10 (4H) -trione | - | Italiaans |
| (S) -4-Etil-4-IDrossi-7,8-diidro-1H-Pirano [3,4-F] Indolizin-3,6,10 (4H) -trione | - | Italiaans |
| (S) -4-Etyl-4-Hydroxi-7,8-dihydro-1H-Pyrano (3,4-F) Indolizin-3,6,10 (4H) -trion | - | Zweeds |
| (S) -4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano [3,4-f] indolizine-3,6,10 (4H) -trion | - | Zweeds |
| (S) -4-eetyyli-4-hydroksi-7,8-dihydro-1h-pyrano (3,4-f) indolitsiini-3,6,10 (4h) -trioni | - | Fins |
| (S) -4-eetyyli-4-hydroksi-7,8-dihydro-1h-pyrano [3,4-f] indolitsiini-3,6,10 (4h) -trioni | - | Fins |
Details per land/internationale en andere lijsten
Harmoniseerde tariefcode: 293499 Land-/regio -informatie beschikbaar
Samenvatting van de Europese Unie
EU -vlaggen
EU Customs Code CN: 29349990
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