![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 Fremhævet billede](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
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 263.25 | - |
| Smeltepunkt (eksperimentelt) | 177.1-178.3 ° C. | - |
| Kogepunkt (forudsagt) | 666,6 ± 55,0 ° C. | Tryk på: 760 Torr |
| Densitet (forudsagt) | 1,50 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr |
| PKA (forudsagt) | 11,20 ± 0,20 | Mest sure temp: 25 ° C |
Kanoniske smil O = C1C2 = C (C = C3C (= O) CCN13) C (O) (C (= O) OC2) CC
Isomere smil 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 Key
Igkwogmvaoyvsj-zdusscgksa-n
5 andre navne på dette 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
| Tilgængelige egenskaber |
| Optisk og spredning |
| Termisk |
Optisk og spredning
| Ejendom | Værdi | Tilstand | Kilde |
| Optisk roterende kraft | +120.6 grader | C: 0,62 g/100 ml; Opløsningsmiddel: chloroform | (1) ic |
| Optisk roterende kraft | +120,57 grader | C: 0,62 g/100 ml; Opløsningsmiddel: chloroform; Temp: 20 ° C. | (2) ic |
| Optisk roterende kraft | +119,57 grader | C: 1,0 g/100 ml; Opløsningsmiddel: chloroform; λ: 589,3 nm; Temp: 25 ° C. | (3) Cas |
| Optisk roterende kraft | +119,57 grader · ml/g · dm | C: 1,0 g/100 ml; Opløsningsmiddel: chloroform; λ: natrium D -linje; Temp: 25 ° C. | (4) Cas |
| Optisk roterende kraft | +117.6 grader | C: 0,56 g/100 ml; Opløsningsmiddel: chloroform; Temp: 23 ° C. | (5) ic |
| Optisk roterende kraft | +116.14 grader · ml/g · dm | C: 1,0 g/100 ml; Opløsningsmiddel: chloroform; λ: natrium D -linje; Temp: 26 ° C. | (4) Cas |
| Optisk roterende kraft | +96 deg | C: 0,40 g/100 ml; Temp: 21 ° C. | (6) ic |
| Optisk roterende kraft | +77.8 grader | C: 0,62 g/100 ml; Opløsningsmiddel: 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; Kemi - En asiatisk tidsskrift, (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
Termisk
| Ejendom | Værdi | Tilstand | Kilde | |
| Smeltepunkt | 183-185 ° C (nedbrydning) | (1) Cas | ||
| Smeltepunkt | 177.1-178.3 ° C. | (2) Cas | ||
| Smeltepunkt | 176-177 ° C (nedbrydning) | (3) ic | ||
| Smeltepunkt | 169-170 ° C. | Opløsningsmiddel: | Ethylacetat | (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
Spektre tilgængelige
1H NMR
Masse
| Tilgængelige egenskaber |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 1.0 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| 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 |
| Ejendom | Værdi | Tilstand | Kilde |
| 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 |
| Masse iboende opløselighed | 371 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 371 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 371 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 371 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 371 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 371 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 371 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 371 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 371 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 371 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 392 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 371 g/l | Ubuffet vand pH 5,53; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 1,41 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,41 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,41 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,41 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,41 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,41 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde | |
| Molær opløselighed | 1,41 mol/l | pH 6; Temp: 25 ° C. | (1) ACD | |
| Molær opløselighed | 1,41 mol/l | pH 7; Temp: 25 ° C. | (1) ACD | |
| Molær opløselighed | 1,41 mol/l | pH 8; Temp: 25 ° C. | (1) ACD | |
| Molær opløselighed | 1,41 mol/l | pH 9; Temp: 25 ° C. | (1) ACD | |
| Molær opløselighed | 1,49 mol/l | pH 10; Temp: 25 ° C. | (1) ACD | |
| Molær opløselighed | 1,41 mol/l | Ubuffet vand pH 5,53; Temp: 25 ° C. | (1) ACD | |
| Molekylvægt | 263.25 | |||
| PKA | 11,20 ± 0,20 | Mest sure temp: 25 ° C | (1) ACD | |
| PKA | -2,24 ± 0,40 | Mest basale temp: 25 ° C | (1) ACD | |
| Damptryk | 1,29 x 10-20 | Torr | Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Ejendom | Værdi | Tilstand | Kilde |
| Densitet | 1,50 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
| Molvolumen | 174,8 ± 5,0 cm3/mol | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 2 | (1) ACD | |
| H acceptorer | 6 | (1) ACD | |
| H donorer | 1 | (1) ACD | |
| H donor/acceptor sum | 7 | (1) ACD | |
| Logp | -0,936 ± 0,842 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 263.25 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 83.9 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Kogepunkt | 666,6 ± 55,0 ° C. | Tryk på: 760 Torr | (1) ACD |
| Entalpi af fordampning | 112,17 ± 6,0 kJ/mol | Tryk på: 760 Torr | (1) ACD |
| Flammepunkt | 357,0 ± 31,5 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektre tilgængelige
1H NMR
13c NMR
| Kode | Fareopgørelse | Kilde |
| H319 | Forårsager alvorlig øjenirritation | European Chemical Agency (ECHA) Klassificering og mærkningsinventar - Meddelelse af klassificering og mærkning - De fleste almindelige meddelelser, European Chemical Agency (ECHA) Klassificering og mærkningsinventor |
| H302 | Skadelig, hvis den slugt | European Chemical Agency (ECHA) Klassificering og mærkningsinventar - Meddelelse af klassificering og mærkning - De fleste almindelige meddelelser, European Chemical Agency (ECHA) Klassificering og mærkningsinventor |
Fortrolige forretningsoplysninger: Offentlig
| Regulerende synonymer | ||
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-Pyranno (3,4-F) indolizine-3,6,10 (4H) -trione | - | Fransk |
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-Pyranno [3,4-F] indolizine-3,6,10 (4H) -trione | - | Fransk |
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano (3,4-F) indolizin-3,6,10 (4H) -trion | - | Dansk, tysk |
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano (3,4-F) indolizine-3,6,10 (4H) -trion | - | Hollandsk |
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano [3,4-F] indolizin-3,6,10 (4H) -trion | - | Dansk, tysk |
| (S) -4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano [3,4-F] indolizine-3,6,10 (4H) -trion | - | Hollandsk |
| (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 | - | Portugisisk, spansk |
| (S) -4-Etil-4-Hidroxi-7,8-Dihidro-1H-Pirano [3,4-F] Indolizina-3,6,10 (4H) -triona | - | Portugisisk, spansk |
| (S) -4-etil-4-IDROSSI-7,8-DIIDRO-1H-PIRANO (3,4-F) Indolizin-3,6,10 (4H) -trione | - | Italiensk |
| (S) -4-etil-4-IDrossi-7,8-Diidro-1H-Pirano [3,4-F] indolizin-3,6,10 (4H) -trione | - | Italiensk |
| (S) -4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano (3,4-F) indolizin-3,6,10 (4H) -trion | - | Svensk |
| (S) -4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano [3,4-F] indolizin-3,6,10 (4H) -trion | - | Svensk |
| (S) -4-ytyyli-4-hydroksi-7,8-dihydro-1H-pyrano (3,4-F) indolitsiini-3,6,10 (4H) -trioni | - | Finsk |
| (S) -4-ytyyli-4-hydroksi-7,8-dihydro-1H-pyrano [3,4-f] indolitsiini-3,6,10 (4H) -trioni | - | Finsk |
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