![C13H13NO5 1H-Pyrano[3,4-f]indolizin-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]indolizin-3,6,10(4H)-trion, 4-ethyl-7,8-dihydro-4-hydroxy-, (4S)- (9CI, ACI) H319, H302 Udvalgt billede](https://cdn.globalso.com/nvchem/C13H13NO5-1H-Pyrano.jpg)
C13H13NO5 1H-Pyrano[3,4-f]indolizin-3,6,10(4H)-trion, 4-ethyl-7,8-dihydro-4-hydroxy-, (4S)- (9CI, ACI) H319, H302
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 263,25 | - |
| Smeltepunkt (eksperimentelt) | 177,1-178,3 °C | - |
| Kogepunkt (forudsagt) | 666,6±55,0 °C | Tryk: 760 Torr |
| Tæthed (forudsagt) | 1,50±0,1 g/cm3 | Temp: 20°C; Tryk: 760 Torr |
| pKa (forudsagt) | 11,20±0,20 | Mest sure temperatur: 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 nøgle
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
5 Andre navne for dette stof
(4S)-4-ethyl-7,8-dihydro-4-hydroxy-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion (ACI); 1H-Pyrano[3,4-f]indolizin-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]indolizin-3,6,10(4H)trion; (4S)-4-ethyl-4-
hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10-trion; (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10 (4H)-trion
| Egenskaber til rådighed |
| Optisk og spredning |
| Termisk |
Optisk og spredning
| Ejendom | Værdi | Tilstand | Kilde |
| Optisk rotationseffekt | +120,6 grader | c: 0,62 g/100 ml; Opløsningsmiddel: Chloroform | (1) IC |
| Optisk rotationseffekt | +120,57 grader | c: 0,62 g/100 ml; Opløsningsmiddel: Chloroform; Temperatur: 20 °C | (2) IC |
| Optisk rotationseffekt | +119,57 grader | c: 1,0 g/100 ml; Opløsningsmiddel: Chloroform; A: 589,3 nm; Temperatur: 25 °C | (3) CAS |
| Optisk rotationseffekt | +119,57 grader·mL/g·dm | c: 1,0 g/100 ml; Opløsningsmiddel: Chloroform; λ: Natrium D-linje; Temperatur: 25 °C | (4) CAS |
| Optisk rotationseffekt | +117,6 grader | c: 0,56 g/100 ml; Opløsningsmiddel: Chloroform; Temperatur: 23 °C | (5) IC |
| Optisk rotationseffekt | +116,14 grader·mL/g·dm | c: 1,0 g/100 ml; Opløsningsmiddel: Chloroform; λ: Natrium D-linje; Temperatur: 26 °C | (4) CAS |
| Optisk rotationseffekt | +96 grader | c: 0,40 g/100 ml; Temperatur: 21 °C | (6) IC |
| Optisk rotationseffekt | +77,8 grader | c: 0,62 g/100 ml; Opløsningsmiddel: Chloroform; A: 589,3 nm; Temperatur: 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; Chemistry - 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
Termisk
| Ejendom | Værdi | Tilstand | Kilde | |
| Smeltepunkt | 183-185 °C (dekomp.) | (1) CAS | ||
| Smeltepunkt | 177,1-178,3 °C | (2) CAS | ||
| Smeltepunkt | 176-177 °C (dekomp.) | (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
Spectra tilgængelige
1H NMR
Masse
| Egenskaber til rådighed |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 1.0 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 10; Temperatur: 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; Temperatur: 25 °C | (1) ACD |
| Koc | 7,37 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 7,37 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 7,37 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 7,37 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 7,37 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 7,37 | pH 7; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 7,37 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 7,33 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 6,94 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | -0,94 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | -0,94 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | -0,94 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | -0,94 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | -0,94 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | -0,94 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | -0,94 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | -0,94 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | -0,94 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | -0,96 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | -0,936±0,842 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 371 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 371 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 371 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 371 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 371 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 371 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 371 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 371 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 371 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 371 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 392 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 371 g/L | Upufret vand pH 5,53; Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 1,41 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,41 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,41 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,41 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,41 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,41 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde | |
| Molær opløselighed | 1,41 mol/L | pH 6; Temperatur: 25 °C | (1) ACD | |
| Molær opløselighed | 1,41 mol/L | pH 7; Temperatur: 25 °C | (1) ACD | |
| Molær opløselighed | 1,41 mol/L | pH 8; Temperatur: 25 °C | (1) ACD | |
| Molær opløselighed | 1,41 mol/L | pH 9; Temperatur: 25 °C | (1) ACD | |
| Molær opløselighed | 1,49 mol/L | pH 10; Temperatur: 25 °C | (1) ACD | |
| Molær opløselighed | 1,41 mol/L | Upufret vand pH 5,53; Temperatur: 25 °C | (1) ACD | |
| Molekylvægt | 263,25 | |||
| pKa | 11,20±0,20 | Mest sure temperatur: 25 °C | (1) ACD | |
| pKa | -2,24±0,40 | Mest grundlæggende temperatur: 25 °C | (1) ACD | |
| Damptryk | 1,29 x 10-20 | Torr | Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,50±0,1 g/cm3 | Temp: 20°C; Tryk: 760 Torr | (1) ACD |
| Molar volumen | 174,8±5,0 cm3/mol | Temp: 20°C; Tryk: 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/Acceptorsum | 7 | (1) ACD | |
| logP | -0,936±0,842 | Temperatur: 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 |
| Polar 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: 760 Torr | (1) ACD |
| Entalpi af fordampning | 112,17±6,0 kJ/mol | Tryk: 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)
Spectra tilgængelige
1H NMR
13C NMR
| Kode | Faresætning | Kilde |
| H319 | Forårsager alvorlig øjenirritation | Det Europæiske Kemikalieagentur (ECHA) Klassificerings- og mærkningsfortegnelse - Notificeret klassificering og mærkning - mest almindelige meddelelser, Det Europæiske Kemikalieagentur (ECHA) Klassificerings- og mærkningsoversigt - Anmeldt klassificering og mærkning - mest alvorlige meddelelser |
| H302 | Farlig ved indtagelse | Det Europæiske Kemikalieagentur (ECHA) Klassificerings- og mærkningsfortegnelse - Notificeret klassificering og mærkning - mest almindelige meddelelser, Det Europæiske Kemikalieagentur (ECHA) Klassificerings- og mærkningsoversigt - Anmeldt klassificering og mærkning - mest alvorlige meddelelser |
Fortrolige forretningsoplysninger: Offentlige
| Regulatoriske synonymer | ||
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno(3,4-f)indolizin-3,6,10(4H)-trion | - | fransk |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno[3,4-f]indolizin-3,6,10(4H)-trion | - | 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)indolizin-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]indolizin-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 | - | - |
| (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)-trion | - | italiensk |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trion | - | 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-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 |
Detaljer efter land/internationale og andre lister
Harmoniseret tarifkode: 293499 Lande-/regionsoplysninger tilgængelige
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EU-toldkode KN: 29349990
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