![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 Featured Image](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
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 263,25 | - |
| Schmelzpunkt (Experimentell) | 177,1-178,3 °C | - |
| Kachpunkt (virausgesot) | 666,6±55,0 °C | Press: 760 Torr |
| Dicht (virausgesot) | 1,50 ± 0,1 g/cm3 | Temperatur: 20 °C;Press: 760 Torr |
| pKa (virausgesot) | 11,20 ± 0,20 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
Isomeresch SMILES 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 Schlëssel
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
5 Aner Nimm fir dës Substanz
(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
| Eegeschafte verfügbar |
| Optesch a Streuung |
| Thermesch |
Optesch a Streuung
| Immobilie | Wäert | Zoustand | Quell |
| Optesch Rotatory Power | +120,6 Grad | c: 0,62 g/100 ml;Léisungsmëttel: Chloroform | (1) IC |
| Optesch Rotatory Power | +120,57 deg | c: 0,62 g/100 ml;Léisungsmëttel: Chloroform;Temperatur: 20 °C | (2) IC |
| Optesch Rotatory Power | +119,57 deg | c: 1,0 g/100 ml;Léisungsmëttel: Chloroform;λ: 589,3 nm;Temperatur: 25 °C | (3) CAS |
| Optesch Rotatory Power | +119,57 Grad · ml/g · dm | c: 1,0 g/100 ml;Léisungsmëttel: Chloroform;λ: Natrium D Linn;Temperatur: 25 °C | (4) CAS |
| Optesch Rotatory Power | +117,6 dg | c: 0,56 g/100 ml;Léisungsmëttel: Chloroform;Temperatur: 23 °C | (5) IC |
| Optesch Rotatory Power | +116,14 Grad · ml/g · dm | c: 1,0 g/100 ml;Léisungsmëttel: Chloroform;λ: Natrium D Linn;Temperatur: 26 °C | (4) CAS |
| Optesch Rotatory Power | +96 dg | c: 0,40 g/100 ml;Temperatur: 21 °C | (6) IC |
| Optesch Rotatory Power | +77,8 Grad | c: 0,62 g/100 ml;Léisungsmëttel: Chloroform;λ: 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;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
Thermesch
| Immobilie | Wäert | Zoustand | Quell | |
| Schmëlzpunkt | 183-185 °C (Decomp.) | (1) CAS | ||
| Schmëlzpunkt | 177,1-178,3 °C | (2) CAS | ||
| Schmëlzpunkt | 176-177 °C (Decomp.) | (3) IC | ||
| Schmëlzpunkt | 169-170 °C | Léisungsmëttel: | 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
Spektrum verfügbar
1H NMR
Mass
| Eegeschafte verfügbar |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
| Thermesch |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 1.0 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 10;Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| 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 |
| Immobilie | Wäert | Zoustand | Quell |
| 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 |
| log D | -0,94 | pH 1;Temperatur: 25 °C | (1) ACD |
| log D | -0,94 | pH 2;Temperatur: 25 °C | (1) ACD |
| log D | -0,94 | pH 3;Temperatur: 25 °C | (1) ACD |
| log D | -0,94 | pH 4;Temperatur: 25 °C | (1) ACD |
| log D | -0,94 | pH 5;Temperatur: 25 °C | (1) ACD |
| log D | -0,94 | pH 6;Temperatur: 25 °C | (1) ACD |
| log D | -0,94 | pH 7;Temperatur: 25 °C | (1) ACD |
| log D | -0,94 | pH 8;Temperatur: 25 °C | (1) ACD |
| log D | -0,94 | pH 9;Temperatur: 25 °C | (1) ACD |
| log D | -0,96 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | -0,936±0,842 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 371 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 371 g/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 371 g/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 371 g/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 371 g/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 371 g/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 371 g/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 371 g/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 371 g/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 371 g/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 392 g/l | pH 10;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 371 g/l | Ongebuffert Waasser pH 5,53;Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 1,41 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,41 mol/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,41 mol/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,41 mol/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,41 mol/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,41 mol/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell | |
| Molar Solubilitéit | 1,41 mol/l | pH 6;Temperatur: 25 °C | (1) ACD | |
| Molar Solubilitéit | 1,41 mol/l | pH 7;Temperatur: 25 °C | (1) ACD | |
| Molar Solubilitéit | 1,41 mol/l | pH 8;Temperatur: 25 °C | (1) ACD | |
| Molar Solubilitéit | 1,41 mol/l | pH 9;Temperatur: 25 °C | (1) ACD | |
| Molar Solubilitéit | 1,49 mol/l | pH 10;Temperatur: 25 °C | (1) ACD | |
| Molar Solubilitéit | 1,41 mol/l | Ongebuffert Waasser pH 5,53;Temperatur: 25 °C | (1) ACD | |
| Molekulare Gewiicht | 263,25 | |||
| pKa | 11,20 ± 0,20 | Déi meescht sauer Temperatur: 25 °C | (1) ACD | |
| pKa | -2,24±0,40 | Déi meescht Basistemperatur: 25 °C | (1) ACD | |
| Damp Drock | 1,29 x 10-20 | Torr | Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,50 ± 0,1 g/cm3 | Temperatur: 20 °C;Press: 760 Torr | (1) ACD |
| Molar Volumen | 174,8 ± 5,0 cm3/mol | Temperatur: 20 °C;Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 2 | (1) ACD | |
| H Akzepter | 6 | (1) ACD | |
| H Donateuren | 1 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 7 | (1) ACD | |
| logP | -0,936±0,842 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 263,25 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 83,9 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Kachpunkt | 666,6±55,0 °C | Press: 760 Torr | (1) ACD |
| Enthalpie vun der Verdampfung | 112,17 ± 6,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 357,0±31,5 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
| Code | Gefor Ausso | Quell |
| H319 | Verursacht sérieux Auge Reizung | European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified Classification and Labeling - Most common notifications, European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified classification and labelling - most serious notifications |
| H302 | Schiedlech beim Schlucken | European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified Classification and Labeling - Most common notifications, European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified classification and labelling - most serious notifications |
Vertraulech Business Informatiounen: Ëffentlech
| Reguléierungssynonyme | ||
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno(3,4-f)indolizin-3,6,10(4H)-trion | - | Franséisch |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno[3,4-f]indolizin-3,6,10(4H)-trion | - | Franséisch |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Dänesch, Däitsch |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Hollänesch |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Dänesch, Däitsch |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Hollänesch |
| (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 | - | Portugisesch, Spuenesch |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-triona | - | Portugisesch, Spuenesch |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trion | - | Italienesch |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trion | - | Italienesch |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Schweedesch |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Schweedesch |
| (S)-4-ethyli-4-hydroksi-7,8-dihydro-1H-pyrano(3,4-f)indolitsiini-3,6,10(4H)-trioni | - | Finnesch |
| (S)-4-ethyli-4-hydroksi-7,8-dihydro-1H-pyrano[3,4-f]indolitsiini-3,6,10(4H)-trioni | - | Finnesch |
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