![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 Featured Image](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
| Key Physical Properties | Wearde | Betingst |
| Molekuul gewicht | 263.25 | - |
| Smeltpunt (eksperiminteel) | 177,1-178,3 °C | - |
| Kookpunt (foarsein) | 666,6±55,0 °C | Druk: 760 Torr |
| Tichtheid (foarsein) | 1,50±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr |
| pKa (foarsein) | 11,20±0,20 | Meast soere Temp: 25 °C |
Canonical 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
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 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
| Eigenskippen beskikber |
| Optysk en ferstruit |
| Thermal |
Optysk en ferstruit
| Besit | Wearde | Betingst | Boarne |
| Optical Rotatory Power | +120,6 graden | c: 0,62 g/100mL;Oplosmiddel: Chloroform | (1) IK |
| Optical Rotatory Power | +120,57 deg | c: 0,62 g/100mL;Oplosmiddel: Chloroform;Temperatuer: 20 °C | (2) IK |
| Optical Rotatory Power | +119,57 graden | c: 1,0 g/100 ml;Oplosmiddel: Chloroform;λ: 589,3 nm;Temp: 25 °C | (3) CAS |
| Optical Rotatory Power | +119,57 graden·mL/g·dm | c: 1,0 g/100 ml;Oplosmiddel: Chloroform;λ: Natrium D line;Temp: 25 °C | (4) CAS |
| Optical Rotatory Power | +117,6 graden | c: 0,56 g/100mL;Oplosmiddel: Chloroform;Temperatuer: 23 °C | (5) IK |
| Optical Rotatory Power | +116,14 graden·mL/g·dm | c: 1,0 g/100 ml;Oplosmiddel: Chloroform;λ: Natrium D line;Temp: 26 °C | (4) CAS |
| Optical Rotatory Power | +96 graden | c: 0,40 g/100mL;Temp: 21 °C | (6) IK |
| Optical Rotatory Power | +77,8 graden | c: 0,62 g/100mL;Oplosmiddel: 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;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
Thermal
| Besit | Wearde | Betingst | Boarne | |
| Smeltpunt | 183-185 °C (dekompj.) | (1) CAS | ||
| Smeltpunt | 177,1-178,3 °C | (2) CAS | ||
| Smeltpunt | 176-177 °C (dekompj.) | (3) IK | ||
| Smeltpunt | 169-170 °C | Oplosmiddel: | Ethyl acetate | (4) IK |
(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 beskikber
1H NMR
Mis
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Tichtheid |
| Lipinski |
| Struktuer Related |
| Thermal |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.0 | pH 1;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 2;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 3;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 4;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 5;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 6;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 7;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 8;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 9;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 10;Temp: 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;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 |
| Besit | Wearde | Betingst | Boarne |
| 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 |
| Mass Intrinsic Solubility | 371 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 371 g/L | pH 1;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 371 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 371 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 371 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 371 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 371 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 371 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 371 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 371 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 392 g/L | pH 10;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 371 g/L | Unbuffered wetter pH 5,53;Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,41 mol/l | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,41 mol/l | pH 1;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,41 mol/l | pH 2;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,41 mol/l | pH 3;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,41 mol/l | pH 4;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,41 mol/l | pH 5;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne | |
| Molêre oplosberens | 1,41 mol/l | pH 6;Temp: 25 °C | (1) ACD | |
| Molêre oplosberens | 1,41 mol/l | pH 7;Temp: 25 °C | (1) ACD | |
| Molêre oplosberens | 1,41 mol/l | pH 8;Temp: 25 °C | (1) ACD | |
| Molêre oplosberens | 1,41 mol/l | pH 9;Temp: 25 °C | (1) ACD | |
| Molêre oplosberens | 1,49 mol/l | pH 10;Temp: 25 °C | (1) ACD | |
| Molêre oplosberens | 1,41 mol/l | Unbuffered wetter pH 5,53;Temp: 25 °C | (1) ACD | |
| Molekuul gewicht | 263.25 | |||
| pKa | 11,20±0,20 | Meast soere Temp: 25 °C | (1) ACD | |
| pKa | -2,24±0,40 | Meast Basic Temp: 25 °C | (1) ACD | |
| Dampdruk | 1,29 x 10-20 | Torr | Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tichtheid
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,50±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
| Molar Volume | 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 draaibare obligaasjes | 2 | (1) ACD | |
| H Aksepteurs | 6 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor / Akseptor Sum | 7 | (1) ACD | |
| logP | -0.936±0.842 | Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 263.25 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 83.9 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Besit | Wearde | Betingst | Boarne |
| Kookpunt | 666,6±55,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpy fan ferdamping | 112,17±6,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flash Point | 357,0±31,5 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
| Koade | Hazard Statement | Boarne |
| H319 | Feroarsaakje serieuze each irritatie | European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
| H302 | Skealik by ynslikken | European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
Fertroulike saaklike ynformaasje: iepenbier
| Regeljouwing Synonimen | ||
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno(3,4-f)indolizine-3,6,10(4H)-trione | - | Frânsk |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno[3,4-f]indolizine-3,6,10(4H)-trione | - | Frânsk |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Deensk, Dútsk |
| (S)-4-ethyl-4-hydroxy-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-ethyl-4-hydroxy-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)-trion | - | - |
| (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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EU Customs Code CN: 29349990
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