![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 Ofbylding mei útsûndering](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
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 263.25 | - |
| Smeltpunt (eksperiminteel) | 177.1-178.3 °C | - |
| Siedpunt (foarsein) | 666,6 ± 55,0 °C | Druk: 760 Torr |
| Dichtheid (foarsein) | 1,50 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Foarsein) | 11.20±0.20 | Soerste temperatuer: 25 °C |
Kanonike SMILES O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
Isomere SMILES C(C)[C@]1(O)C2=C(C(=O)N3C(=C2)C(=O)CC3)COC1=O
YnChI
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-/m
InChI-kaai
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
5 Oare nammen foar dizze 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
| Beskikbere eigenskippen |
| Optyske en fersprieding |
| Termysk |
Optyske en fersprieding
| Besit | Wearde | Betingst | Boarne |
| Optyske rotaasjekrêft | +120,6 graden | c: 0,62 g/100mL; Oplosmiddel: Chloroform | (1) IC |
| Optyske rotaasjekrêft | +120.57 graden | c: 0,62 g/100mL; Oplosmiddel: Chloroform; Temp: 20 °C | (2) IC |
| Optyske rotaasjekrêft | +119,57 graden | c: 1,0 g/100mL; Oplosmiddel: Chloroform; λ: 589,3 nm; Temp: 25 °C | (3) CAS |
| Optyske rotaasjekrêft | +119,57 graden·mL/g·dm | c: 1,0 g/100mL; Oplosmiddel: Chloroform; λ: Natrium D line; Temp: 25 °C | (4) CAS |
| Optyske rotaasjekrêft | +117,6 graden | c: 0,56 g/100mL; Oplosmiddel: Chloroform; Temp: 23 °C | (5) IC |
| Optyske rotaasjekrêft | +116,14 graden·mL/g·dm | c: 1,0 g/100mL; Oplosmiddel: Chloroform; λ: Natrium D line; Temp: 26 °C | (4) CAS |
| Optyske rotaasjekrêft | +96 graden | c: 0,40 g/100mL; Temperatuer: 21 °C | (6) IC |
| Optyske rotaasjekrêft | +77,8 graden | c: 0,62 g/100mL; Oplosmiddel: Chloroform; λ: 589,3 nm; Temp: 25 °C | (7) CAS |
(1) Terasawa, Hirofumi; Gemysk & Farmaseutysk Bulletin, (1989), 37(12), 3382-5, CAplus
(2) Tagawa, Hiroaki; EP220601, A1, 1987, CAplus
(3) Henegar, Kevin E.; Tydskrift foar Organyske Skiekunde, (1997), 62(19), 6588-6597, CAplus
(4) Watanabe, Tatsuya; Skiekunde - In Aziatysk Tydskrift, (2013), 8(3), 630-638, CAplus
(5) Ejima, Akio; Tydskrift fan 'e Chemical Society, Perkin Transactions 1: Organyske en Bio-Organyske Skiekunde (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
Termysk
| Besit | Wearde | Betingst | Boarne | |
| Smeltpunt | 183-185 °C (ûntbining) | (1) CAS | ||
| Smeltpunt | 177.1-178.3 °C | (2) CAS | ||
| Smeltpunt | 176-177 °C (ûntbining) | (3) IC | ||
| Smeltpunt | 169-170 °C | Oplosmiddel: | Ethylasetaat | (4) IC |
(1) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
(2) Henegar, Kevin E.; Tydskrift foar Organyske Skiekunde, (1997), 62(19), 6588-6597, CAplus
(3) Ejima, Akio; Tydskrift fan 'e Chemical Society, Perkin Transactions 1: Organyske en Bio-Organyske Skiekunde (1972-1999), (1990)(1), 27-31, CAplus
(4) Wani, Mansukh C.; Journal of Medicinal Chemistry, (1987), 30(12), 2317-19, CAplus
Spektra beskikber
1H NMR
Mis
| Beskikbere eigenskippen |
| Biologysk |
| Gemysk |
| Dichtheid |
| Lipinski |
| Struktuer relatearre |
| Termysk |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.0 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 7.37 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 7.37 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 7.37 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 7.37 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 7.37 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 7.37 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 7.37 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 7.37 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 7.33 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 6.94 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logD | -0.94 | pH 1; Temperatuer: 25 °C | (1) ACD |
| logD | -0.94 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | -0.94 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | -0.94 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | -0.94 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | -0.94 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | -0.94 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | -0.94 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | -0.94 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | -0.96 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | -0.936±0.842 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 371 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 371 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 371 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 371 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 371 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 371 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 371 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 371 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 371 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 371 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 392 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 371 g/L | Unbufferd wetter pH 5.53; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,41 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,41 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,41 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,41 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,41 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,41 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne | |
| Molêre oplosberens | 1,41 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD | |
| Molêre oplosberens | 1,41 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD | |
| Molêre oplosberens | 1,41 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD | |
| Molêre oplosberens | 1,41 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD | |
| Molêre oplosberens | 1,49 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD | |
| Molêre oplosberens | 1,41 mol/L | Unbufferd wetter pH 5.53; Temp: 25 °C | (1) ACD | |
| Molekulêr gewicht | 263.25 | |||
| pKa | 11.20±0.20 | Soerste temperatuer: 25 °C | (1) ACD | |
| pKa | -2,24±0,40 | Meast basistemperatuer: 25 °C | (1) ACD | |
| Dampdruk | 1,29 x 10-20 | Torr | Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dichtheid
| Besit | Wearde | Betingst | Boarne |
| Dichtheid | 1,50 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêr folume | 174,8±5,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij rotearbere obligaasjes | 2 | (1) ACD | |
| H-akseptors | 6 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor/Akseptor Som | 7 | (1) ACD | |
| logP | -0.936±0.842 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 263.25 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Poaloerflak | 83.9 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termysk
| Besit | Wearde | Betingst | Boarne |
| Siedpunt | 666,6 ± 55,0 °C | Druk: 760 Torr | (1) ACD |
| Enthalpy fan ferdamping | 112,17 ± 6,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 357,0 ± 31,5 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
| Koade | Gefaarferklearring | Boarne |
| H319 | Veroarsaket slimme eachirritaasje | Ynventaris Klassifikaasje en Etikettering fan it Europeesk Gemysk Agintskip (ECHA) - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, Ynventaris Klassifikaasje en Etikettering fan it Europeesk Gemysk Agintskip (ECHA) - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
| H302 | Skealik as it ynslokt wurdt | Ynventaris Klassifikaasje en Etikettering fan it Europeesk Gemysk Agintskip (ECHA) - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, Ynventaris Klassifikaasje en Etikettering fan it Europeesk Gemysk Agintskip (ECHA) - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
Fertroulike bedriuwsynformaasje: Iepenbier
| Regeljouwingssynonimen | ||
| (S)-4-etyl-4-hydroksy-7,8-dihydro-1H-pyranno(3,4-f)indolizine-3,6,10(4H)-trion | - | Frânsk |
| (S)-4-etyl-4-hydroksy-7,8-dihydro-1H-pyranno[3,4-f]indolizine-3,6,10(4H)-trion | - | Frânsk |
| (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Deensk, Dútsk |
| (S)-4-etyl-4-hydroksy-7,8-dihydro-1H-pyrano(3,4-f)indolizine-3,6,10(4H)-trion | - | Nederlânsk |
| (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Deensk, Dútsk |
| (S)-4-etyl-4-hydroksy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trion | - | Nederlânsk |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione | - | - |
| (S)-4-etil-4-hidroksy-7,8-dihidro-1H-pirano(3,4-f)indolizina-3,6,10(4H)-triona | - | Portugeesk, Spaansk |
| (S)-4-etil-4-hidroksy-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-triona | - | Portugeesk, Spaansk |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trione | - | Italiaansk |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trione | - | Italiaansk |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Sweedsk |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Sweedsk |
| (S)-4-etyli-4-hydroksi-7,8-dihydro-1H-pyrano(3,4-f)indolitsiini-3,6,10(4H)-trioni | - | Finsk |
| (S)-4-etyli-4-hydroksi-7,8-dihydro-1H-pyrano[3,4-f]indolitsiini-3,6,10(4H)-trioni | - | Finsk |
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