![C13H13NO5 1H-Pyrano[3,4-f]indolisien-3,6,10(4H)-trioon, 4-etiel-7,8-dihidro-4-hidroksi-, (4S)- (9CI, ACI) H319, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C13H13NO5 1H-Pyrano[3,4-f]indolisien-3,6,10(4H)-trioon, 4-etiel-7,8-dihidro-4-hidroksi-, (4S)- (9CI, ACI) H319, H302 Uitstalbeeld](https://cdn.globalso.com/nvchem/C13H13NO5-1H-Pyrano.jpg)
C13H13NO5 1H-Pyrano[3,4-f]indolisien-3,6,10(4H)-trioon, 4-etiel-7,8-dihidro-4-hidroksi-, (4S)- (9CI, ACI) H319, H302
| Sleutel Fisiese Eienskappe | Waarde | Toestand |
| Molekulêre gewig | 263,25 | - |
| Smeltpunt (eksperimenteel) | 177,1-178,3 °C | - |
| Kookpunt (voorspel) | 666,6±55,0 °C | Druk: 760 Torr |
| Digtheid (voorspel) | 1,50±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Voorspel) | 11,20±0,20 | Mees suur Temp: 25 °C |
Kanoniese GLIMLAG O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
Isomere GLIMLAG 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 Ander name vir hierdie stof
(4S)-4-etiel-7,8-dihidro-4-hidroksi-1H-pirano[3,4-f]indolisien-3,6,10(4H)-trioon (ACI); 1H-Pyrano[3,4-f]indolisien-3,6,10(4H)-trioon, 4-etiel-7,8-dihidro-4-hidroksi-, (S)- (ZCI); (4S)-4-etiel-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolisien-3,6,10(4H)trioon; (4S)-4-etiel-4-
hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolisien-3,6,10-trioon; (S)-4-etiel-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolisien-3,6,10 (4H)-trioon
| Eiendomme beskikbaar |
| Opties en verstrooiing |
| Termies |
Opties en verstrooiing
| Eiendom | Waarde | Toestand | Bron |
| Optiese roterende krag | +120.6 grade | c: 0,62 g/100 ml; Oplosmiddel: Chloroform | (1) IC |
| Optiese roterende krag | +120.57 grade | c: 0,62 g/100 ml; Oplosmiddel: Chloroform; Temp: 20 °C | (2) IC |
| Optiese roterende krag | +119.57 grade | c: 1,0 g/100 ml; Oplosmiddel: Chloroform; λ: 589,3 nm; Temp: 25 °C | (3) CAS |
| Optiese roterende krag | +119.57 grade·mL/g·dm | c: 1,0 g/100 ml; Oplosmiddel: Chloroform; λ: Natrium D-lyn; Temp: 25 °C | (4) CAS |
| Optiese roterende krag | +117.6 grade | c: 0,56 g/100 ml; Oplosmiddel: Chloroform; Temp: 23 °C | (5) IC |
| Optiese roterende krag | +116.14 grade·mL/g·dm | c: 1,0 g/100 ml; Oplosmiddel: Chloroform; λ: Natrium D-lyn; Temp: 26 °C | (4) CAS |
| Optiese roterende krag | +96 grade | c: 0,40 g/100mL; Temp: 21 °C | (6) IC |
| Optiese roterende krag | +77.8 grade | c: 0,62 g/100 ml; Oplosmiddel: Chloroform; λ: 589,3 nm; Temp: 25 °C | (7) CAS |
(1) Terasawa, Hirofumi; Chemiese en farmaseutiese 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
Termies
| Eiendom | Waarde | Toestand | Bron | |
| Smeltpunt | 183-185 °C (ontbinding) | (1) CAS | ||
| Smeltpunt | 177,1-178,3 °C | (2) CAS | ||
| Smeltpunt | 176-177 °C (ontbinding) | (3) IC | ||
| Smeltpunt | 169-170 °C | Oplosmiddel: | Etielasetaat | (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
Spektra beskikbaar
1H KMR
Mis
| Eiendomme beskikbaar |
| Biologiese |
| Chemiese |
| Digtheid |
| Lipinski |
| Struktuurverwant |
| Termies |
Biologiese
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 1.0 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1.0 | pH 10; Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Chemiese
| Eiendom | Waarde | Toestand | 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 |
| Eiendom | Waarde | Toestand | 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 |
| Massa Intrinsieke Oplosbaarheid | 371 g/L | Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 371 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 371 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 371 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 371 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 371 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 371 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 371 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 371 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 371 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 392 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 371 g/L | Ongebufferde water pH 5,53; Temp: 25 °C | (1) ACD |
| Molêre Intrinsieke Oplosbaarheid | 1,41 mol/L | Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,41 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,41 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,41 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,41 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,41 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron | |
| Molêre Oplosbaarheid | 1,41 mol/L | pH 6; Temp: 25 °C | (1) ACD | |
| Molêre Oplosbaarheid | 1,41 mol/L | pH 7; Temp: 25 °C | (1) ACD | |
| Molêre Oplosbaarheid | 1,41 mol/L | pH 8; Temp: 25 °C | (1) ACD | |
| Molêre Oplosbaarheid | 1,41 mol/L | pH 9; Temp: 25 °C | (1) ACD | |
| Molêre Oplosbaarheid | 1,49 mol/L | pH 10; Temp: 25 °C | (1) ACD | |
| Molêre Oplosbaarheid | 1,41 mol/L | Ongebufferde water pH 5,53; Temp: 25 °C | (1) ACD | |
| Molekulêre gewig | 263,25 | |||
| pKa | 11,20±0,20 | Mees suur Temp: 25 °C | (1) ACD | |
| pKa | -2,24±0,40 | Mees Basiese Temp: 25 °C | (1) ACD | |
| Dampdruk | 1,29 x 10-20 | Torr | Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1,50±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 174,8±5,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare verbande | 2 | (1) ACD | |
| H Aanvaarders | 6 | (1) ACD | |
| H Skenkers | 1 | (1) ACD | |
| H Skenker/Aanvaarder Som | 7 | (1) ACD | |
| logP | -0,936±0,842 | Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 263,25 |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Polêre Oppervlakte | 83,9 A2 | (1) ACD | |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Termies
| Eiendom | Waarde | Toestand | Bron |
| Kookpunt | 666,6±55,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpie van verdamping | 112,17±6,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 357,0±31,5 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikbaar
1H KMR
13C KMR
| Kode | Gevaarverklaring | Bron |
| H319 | Veroorsaak ernstige oogirritasie | Europese Chemiese Agentskap (ECHA) Klassifikasie en Etikettering Inventaris - Kennisgewende klassifikasie en etikettering - mees algemene kennisgewings, Europese Chemiese Agentskap (ECHA) Klassifikasie en Etikettering Inventaris - Kennisgewende klassifikasie en etikettering - ernstigste kennisgewings |
| H302 | Skadelik indien ingesluk | Europese Chemiese Agentskap (ECHA) Klassifikasie en Etikettering Inventaris - Kennisgewende klassifikasie en etikettering - mees algemene kennisgewings, Europese Chemiese Agentskap (ECHA) Klassifikasie en Etikettering Inventaris - Kennisgewende klassifikasie en etikettering - ernstigste kennisgewings |
Vertroulike besigheidsinligting: Publiek
| Regulerende sinonieme | ||
| (S)-4-etiel-4-hidroksi-7,8-dihidro-1H-piranno(3,4-f)indolisien-3,6,10(4H)-trioon | - | Frans |
| (S)-4-etiel-4-hidroksi-7,8-dihidro-1H-piranno[3,4-f]indolisien-3,6,10(4H)-trioon | - | Frans |
| (S)-4-etiel-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolisien-3,6,10(4H)-trion | - | Deens, Duits |
| (S)-4-etiel-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolisien-3,6,10(4H)-trion | - | Nederlands |
| (S)-4-etiel-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolisien-3,6,10(4H)-trion | - | Deens, Duits |
| (S)-4-etiel-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolisien-3,6,10(4H)-trion | - | Nederlands |
| (S)-4-etiel-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolisien-3,6,10(4H)-trioon | - | - |
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolisina-3,6,10(4H)-triona | - | Portugees, Spaans |
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolisina-3,6,10(4H)-triona | - | Portugees, Spaans |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolisien-3,6,10(4H)-trioon | - | Italiaans |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolisien-3,6,10(4H)-trioon | - | Italiaans |
| (S)-4-etiel-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolisien-3,6,10(4H)-trion | - | Sweeds |
| (S)-4-etiel-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolisien-3,6,10(4H)-trion | - | Sweeds |
| (S)-4-etieli-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolitsiini-3,6,10(4H)-trioni | - | Fins |
| (S)-4-etieli-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolitsiini-3,6,10(4H)-trioni | - | Fins |
Besonderhede volgens land/internasionale en ander lyste
Geharmoniseerde tariefkode: 293499 Land-/streekinligting beskikbaar
Europese Unie Opsomming
EU-vlae
EU Doeanekode CN: 29349990
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