![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]indolizinum-3,6,10(4H)-trionum, 4-ethylum-7,8-dihydro-4-hydroxy-, (4S)-(9CI, ACI) H319, H302 Imago Praecipua.](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
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 263.25 | - |
| Punctum Liquefactionis (Experimentale) | 177.1-178.3°C | - |
| Punctum Ebullitionis (Praedictum) | 666.6±55.0°C | Prelum: 760 Torr |
| Densitas (Praedicta) | 1.50±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 11.20±0.20 | Temperatura Acida Maxima: 25°C |
SMILES Canonica O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
SMILES Isomerica 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
Clavis InChI
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
Quinque Alia Nomina Huius Substantiae
(4S)-4-Ethyl-7,8-dihydro-4-hydroxy-1H-pyrano[3,4-f]indolizinum-3,6,10(4H)-trionum (ACI); 1H-Pyrano[3,4-f]indolizinum-3,6,10(4H)-trionum, 4-ethyl-7,8-dihydro-4-hydroxy-, (S)-(ZCI); (4S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizinum-3,6,10(4H)trionum; (4S)-4-Ethyl-4-
hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizinum-3,6,10-trionum; (S)-4-Aethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizinum-3,6,10(4H)-trionum
| Proprietates praesto |
| Optica et Dispersio |
| Thermalis |
Optica et Dispersio
| Possessio | Valor | Conditio | Fons |
| Potentia Rotatoria Optica | +120.6 gradus | c: 0.62 g/100mL; Solvens: Chloroformium | (1) CI |
| Potentia Rotatoria Optica | +120.57 gradus | c: 0.62 g/100mL; Solvens: Chloroformium; Temperatura: 20°C | (2) CI |
| Potentia Rotatoria Optica | +119.57 gradus | c: 1.0 g/100mL; Solvens: Chloroformium; λ: 589.3 nm; Temperatura: 25°C | (3) CAS |
| Potentia Rotatoria Optica | +119.57 gradus·mL/g·dm² | c: 1.0 g/100mL; Solvens: Chloroformium; λ: Natrii linea D; Temperatura: 25°C | (4) CAS |
| Potentia Rotatoria Optica | +117.6 gradus | c: 0.56 g/100mL; Solvens: Chloroformium; Temperatura: 23°C | (5) CI |
| Potentia Rotatoria Optica | +116.14 gradus·mL/g·dm² | c: 1.0 g/100mL; Solvens: Chloroformium; λ: Natrii linea D; Temperatura: 26°C | (4) CAS |
| Potentia Rotatoria Optica | +96 gradus | c: 0.40 g/100mL; Temperatura: 21°C | (6) CI |
| Potentia Rotatoria Optica | +77.8 gradus | c: 0.62 g/100mL; Solvens: Chloroformium; λ: 589.3 nm; Temperatura: 25°C | (7) CAS |
(1) Terasawa, Hirofumi; Acta Chemica et Pharmaceutica, (1989), 37(12), 3382-5, CAplus.
(2) Tagawa, Hiroaki; EP220601, A1, 1987, CAplus
(3) Henegar, Kevin E.; Acta Chemiae Organicae, (1997), 62(19), 6588-6597, CAplus.
(4) Watanabe, Tatsuya; Chemia - Acta Asiatica, (2013), 8(3), 630-638, CAplus.
(5) Ejima, Akio; Acta Societatis Chemicae, Perkin Transactiones 1: Chemia Organica et Bio-Organica (1972-1999), (1990)(1), 27-31, CAplus.
(6) Wani, Mansukh C.; Acta Chemiae Medicinae, (1987), 30 (12), 2317-19, CAplus
(7) Kuang, Yun-Yan; Acta Helvetica Chimica, (2010), 93(10), 2094-2099, CAplus
Thermalis
| Possessio | Valor | Conditio | Fons | |
| Punctum Liquefactionis | 183-185°C (decompositio) | (1) CAS | ||
| Punctum Liquefactionis | 177.1-178.3°C | (2) CAS | ||
| Punctum Liquefactionis | 176-177°C (decompositio) | (3) CI | ||
| Punctum Liquefactionis | 169-170°C | Solvens: | Aethylacetatum | (4) CI |
(1) Kuang, Yun-Yan; Acta Helvetica Chimica, (2010), 93(10), 2094-2099, CAplus
(2) Henegar, Kevin E.; Acta Chemiae Organicae, (1997), 62(19), 6588-6597, CAplus.
(3) Ejima, Akio; Acta Societatis Chemicae, Perkin Transactiones 1: Chemia Organica et Bio-Organica (1972-1999), (1990)(1), 27-31, CAplus.
(4) Wani, Mansukh C.; Acta Chemiae Medicinae, (1987), 30 (12), 2317-19, CAplus
Spectra praesto sunt
1H NMR
Missa
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
| Thermalis |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 1.0 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.0 | pH 10; Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chemica
| Possessio | Valor | Conditio | Fons |
| Koc | 7.37 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 7.37 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 7.37 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 7.37 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 7.37 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 7.37 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 7.37 | pH 7; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Koc | 7.37 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 7.33 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 6.94 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | -0.94 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | -0.94 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | -0.94 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | -0.94 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | -0.94 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | -0.94 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | -0.94 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | -0.94 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | -0.94 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | -0.96 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | -0.936±0.842 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 371 g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 371 g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 371 g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 371 g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 371 g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 371 g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 371 g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 371 g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 371 g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 371 g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 392 g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 371 g/L | Aqua non tamponata pH 5.53; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 1.41 mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.41 mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.41 mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.41 mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.41 mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.41 mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons | |
| Solubilitas Molaris | 1.41 mol/L | pH 6; Temperatura: 25°C | (1) ACD | |
| Solubilitas Molaris | 1.41 mol/L | pH 7; Temperatura: 25°C | (1) ACD | |
| Solubilitas Molaris | 1.41 mol/L | pH 8; Temperatura: 25°C | (1) ACD | |
| Solubilitas Molaris | 1.41 mol/L | pH 9; Temperatura: 25°C | (1) ACD | |
| Solubilitas Molaris | 1.49 mol/L | pH 10; Temperatura: 25°C | (1) ACD | |
| Solubilitas Molaris | 1.41 mol/L | Aqua non tamponata pH 5.53; Temperatura: 25°C | (1) ACD | |
| Pondus Moleculare | 263.25 | |||
| pKa | 11.20±0.20 | Temperatura Acida Maxima: 25°C | (1) ACD | |
| pKa | -2.24±0.40 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD | |
| Pressio Vaporis | 1.29 × 10-20 | Torr | Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Densitas
| Possessio | Valor | Conditio | Fons |
| Densitas | 1.50±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 174.8±5.0 cm³/mol | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Possessio | Valor | Conditio | Fons |
| Obligationes libere rotabiles | 2 | (1) ACD | |
| Acceptores H | 6 | (1) ACD | |
| Donatores H | 1 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 7 | (1) ACD | |
| logP | -0.936±0.842 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 263.25 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 83.9 A2 | (1) ACD | |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermalis
| Possessio | Valor | Conditio | Fons |
| Punctum Ebullitionis | 666.6±55.0°C | Prelum: 760 Torr | (1) ACD |
| Enthalpia Vaporizationis | 112.17±6.0 kJ/mol | Prelum: 760 Torr | (1) ACD |
| Punctum Inflammationis | 357.0±31.5°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto sunt
1H NMR
13C NMR
| Codex | Declaratio Periculi | Fons |
| H319 | Gravem irritationem oculorum efficit | Inventarium Classificationis et Inscriptionis Agentia Chemica Europaea (ECHA) - Classificatio et inscriptiones notificatae - notificationes frequentissimae, Inventarium Classificationis et Inscriptionis Agentia Chemica Europaea (ECHA) - Classificatio et inscriptiones notificatae - notificationes gravissimae |
| H302 | Nocivum si deglutitur | Inventarium Classificationis et Inscriptionis Agentia Chemica Europaea (ECHA) - Classificatio et inscriptiones notificatae - notificationes frequentissimae, Inventarium Classificationis et Inscriptionis Agentia Chemica Europaea (ECHA) - Classificatio et inscriptiones notificatae - notificationes gravissimae |
Informationes Negotiales Secretae: Publicae
| Synonyma Regulatoria | ||
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno(3,4-f)indolizinum-3,6,10(4H)-trionum | - | Francogallica |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno[3,4-f]indolizinum-3,6,10(4H)-trionum | - | Francogallica |
| (S)-4-Aethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Danica, Germanica |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizinum-3,6,10(4H)-trion | - | Batavus |
| (S)-4-Aethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Danica, Germanica |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizinum-3,6,10(4H)-trion | - | Batavus |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizinum-3,6,10(4H)-trionum | - | - |
| (S) -4-etil-4-hidroxi-7,8-dihidro-1H-pirano(3,4-f)indolizina-3,6,10(4H)-triona | - | Lusitana, Hispanica |
| (S) -4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-triona | - | Lusitana, Hispanica |
| (S) -4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trione | - | Italica |
| (S) -4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trione | - | Italica |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Suecica |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Suecica |
| (S) -4-etyyli-4-hydroksi-7,8-dihydro-1H-pyrano(3,4-f)indolitsiini-3,6,10(4H)-trioni | - | Finnica |
| (S) -4-etyyli-4-hydroksi-7,8-dihydro-1H-pyrano[3,4-f]indolitsiini-3,6,10(4H)-trioni | - | Finnica |
Singula per Nationem/Internationalem et Alias Listas
Codex Tariffae Harmonizatae: 293499 Informationes Patriae/Regionis Praesto Sunt
Summarium Unionis Europaeae
Vexilla Unionis Europaeae
Codex Consuetudinis Unionis Europaeae CN: 29349990
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