![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 Wêne Taybetmendî](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
| Taybetmendiyên fizîkî yên sereke | Giranî | Rewş |
| Giraniya molekulî | 263,25 | - |
| Xala Helînê (Ezmûnî) | 177,1-178,3 °C | - |
| Xala kelandinê (pêşbînîkirî) | 666,6±55,0 °C | Çapemenî: 760 Torr |
| Density (Pêşbîn kirin) | 1,50±0,1 g/cm3 | Germ: 20 °C;Çapemenî: 760 Torr |
| pKa (Pêşbînî kirin) | 11,20±0,20 | Germahiya herî asîdî: 25 °C |
PÊŞÎNÊN kanonîkî O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
PÊŞÎNÊN îzomerî 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 Navên din ên vê madeyê
(4S)-4-Etil-7,8-dihydro-4-hîdroksî-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione (ACI);1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4- etîl-7,8-dihydro-4-hîdroksî-, (S)- (ZCI);(4S)-4-Etil-4-hîdroksî-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)trione;(4S)-4-Etil-4-
hîdroksî-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10-trione;(S)-4-Etil-4-hîdroksî-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10 (4H)-trione
| Taybetmendiyên berdest |
| Optîk û Belavkirin |
| Termal |
Optîk û Belavkirin
| Mal | Giranî | Rewş | Kanî |
| Hêza Rotatory Optîk | +120,6 deg | c: 0,62 g/100mL;Çareser: Kloroform | (1) IC |
| Hêza Rotatory Optîk | +120,57 deg | c: 0,62 g/100mL;Solvent: Chloroform;Germ: 20 °C | (2) IC |
| Hêza Rotatory Optîk | +119,57 deg | c: 1,0 g/100mL;Solvent: Chloroform;λ: 589,3 nm;Germ: 25 °C | (3) CAS |
| Hêza Rotatory Optîk | +119,57 derece·mL/g·dm | c: 1,0 g/100mL;Solvent: Chloroform;λ: Xeta D sodyûm;Germ: 25 °C | (4) CAS |
| Hêza Rotatory Optîk | +117,6 deg | c: 0,56 g/100mL;Solvent: Chloroform;Germ: 23 °C | (5) IC |
| Hêza Rotatory Optîk | +116,14 derece·mL/g·dm | c: 1,0 g/100mL;Solvent: Chloroform;λ: Xeta D sodyûm;Germ: 26 °C | (4) CAS |
| Hêza Rotatory Optîk | +96 derece | c: 0,40 g/100mL;Germ: 21 °C | (6) IC |
| Hêza Rotatory Optîk | +77,8 deg | c: 0,62 g/100mL;Solvent: Chloroform;λ: 589,3 nm;Germ: 25 °C | (7) CAS |
(1) Terasawa, Hirofumi;Bultena Chemical & Pharmaceutical, (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;Kîmya - Rojnameyek Asyayî, (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) Wanî, Mansûh C.;Journal of Medicinal Chemistry, (1987), 30 (12), 2317-19, CAplus
(7) Kuang, Yun-Yan;Helvetica Chimica Acta, (2010), 93 (10), 2094-2099, CAplus
Termal
| Mal | Giranî | Rewş | Kanî | |
| Melting Point | 183-185 °C (jihevdexistin) | (1) CAS | ||
| Melting Point | 177,1-178,3 °C | (2) CAS | ||
| Melting Point | 176-177 °C (jihevdexistin) | (3) IC | ||
| Melting Point | 169-170 °C | Solvent: | Ethyl acetate | (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 heye
1H NMR
Gel
| Taybetmendiyên berdest |
| Biyolojîkî |
| Şîmyakî |
| Density |
| Lipinski |
| Structure Related |
| Termal |
Biyolojîkî
| Mal | Giranî | Rewş | Kanî |
| Faktora Bioconcentration | 1.0 | pH 1;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 2;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 3;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 4;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 5;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 6;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 7;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 8;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 9;Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1.0 | pH 10;Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Şîmyakî
| Mal | Giranî | Rewş | Kanî |
| Koc | 7.37 | pH 1;Germ: 25 °C | (1) ACD |
| Koc | 7.37 | pH 2;Germ: 25 °C | (1) ACD |
| Koc | 7.37 | pH 3;Germ: 25 °C | (1) ACD |
| Koc | 7.37 | pH 4;Germ: 25 °C | (1) ACD |
| Koc | 7.37 | pH 5;Germ: 25 °C | (1) ACD |
| Koc | 7.37 | pH 6;Germ: 25 °C | (1) ACD |
| Koc | 7.37 | pH 7;Germ: 25 °C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Koc | 7.37 | pH 8;Germ: 25 °C | (1) ACD |
| Koc | 7.33 | pH 9;Germ: 25 °C | (1) ACD |
| Koc | 6.94 | pH 10;Germ: 25 °C | (1) ACD |
| logD | -0.94 | pH 1;Germ: 25 °C | (1) ACD |
| logD | -0.94 | pH 2;Germ: 25 °C | (1) ACD |
| logD | -0.94 | pH 3;Germ: 25 °C | (1) ACD |
| logD | -0.94 | pH 4;Germ: 25 °C | (1) ACD |
| logD | -0.94 | pH 5;Germ: 25 °C | (1) ACD |
| logD | -0.94 | pH 6;Germ: 25 °C | (1) ACD |
| logD | -0.94 | pH 7;Germ: 25 °C | (1) ACD |
| logD | -0.94 | pH 8;Germ: 25 °C | (1) ACD |
| logD | -0.94 | pH 9;Germ: 25 °C | (1) ACD |
| logD | -0.96 | pH 10;Germ: 25 °C | (1) ACD |
| logP | -0,936±0,842 | Germ: 25 °C | (1) ACD |
| Mass Intrinsic Çareseriya | 371 g/L | Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 371 g/L | pH 1;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 371 g/L | pH 2;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 371 g/L | pH 3;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 371 g/L | pH 4;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 371 g/L | pH 5;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 371 g/L | pH 6;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 371 g/L | pH 7;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 371 g/L | pH 8;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 371 g/L | pH 9;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 392 g/L | pH 10;Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 371 g/L | pH ava nebuffered 5,53;Germ: 25 °C | (1) ACD |
| Çareseriya Xweseriya Molar | 1,41 mol/L | Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,41 mol/L | pH 1;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,41 mol/L | pH 2;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,41 mol/L | pH 3;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,41 mol/L | pH 4;Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,41 mol/L | pH 5;Germ: 25 °C | (1) ACD |
| Mal | Giranî | Rewş | Kanî | |
| Çareseriya Molar | 1,41 mol/L | pH 6;Germ: 25 °C | (1) ACD | |
| Çareseriya Molar | 1,41 mol/L | pH 7;Germ: 25 °C | (1) ACD | |
| Çareseriya Molar | 1,41 mol/L | pH 8;Germ: 25 °C | (1) ACD | |
| Çareseriya Molar | 1,41 mol/L | pH 9;Germ: 25 °C | (1) ACD | |
| Çareseriya Molar | 1,49 mol/L | pH 10;Germ: 25 °C | (1) ACD | |
| Çareseriya Molar | 1,41 mol/L | pH ava nebuffered 5,53;Germ: 25 °C | (1) ACD | |
| Giraniya molekulî | 263,25 | |||
| pKa | 11,20±0,20 | Germahiya herî asîdî: 25 °C | (1) ACD | |
| pKa | -2,24±0,40 | Germahiya herî bingehîn: 25 °C | (1) ACD | |
| Vapor Pressure | 1,29 x 10-20 | Torr | Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Density
| Mal | Giranî | Rewş | Kanî |
| Density | 1,50±0,1 g/cm3 | Germ: 20 °C;Çapemenî: 760 Torr | (1) ACD |
| Volume Molar | 174,8±5,0 cm3/mol | Germ: 20 °C;Çapemenî: 760 Torr | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Lipinski
| Mal | Giranî | Rewş | Kanî |
| Bonds Bi Azadî Rotable | 2 | (1) ACD | |
| H Qebûrker | 6 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor / Qebûl Sum | 7 | (1) ACD | |
| logP | -0,936±0,842 | Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 263,25 |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Structure Related
| Mal | Giranî | Rewş | Kanî |
| Qada Rûyê Polar | 83.9 A2 | (1) ACD | |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Termal
| Mal | Giranî | Rewş | Kanî |
| Xala kelandinê | 666,6±55,0 °C | Çapemenî: 760 Torr | (1) ACD |
| Entalpiya Vaporîzasyonê | 112,17±6,0 kJ/mol | Çapemenî: 760 Torr | (1) ACD |
| Flash Point | 357,0±31,5 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Spectra heye
1H NMR
13C NMR
| Navê dizî | Daxuyaniya xeterê | Kanî |
| H319 | Bû sedema acizbûna çavê giran | Dabeşkirin & Etîketkirina Ajansa Kîmyewî ya Ewropî (ECHA) - Tesnîfkirin û nîşankirina agahdarkirî - ragihandinên herî gelemperî, Dabeşkirin û nîşankirinên Ajansa Kîmyewî ya Ewropî (ECHA) - Tesnîfkirin û nîşankirina agahdarkirî - agahdariya herî giran |
| H302 | Ger were daqurtandin zirardar e | Dabeşkirin & Etîketkirina Ajansa Kîmyewî ya Ewropî (ECHA) - Tesnîfkirin û nîşankirina agahdarkirî - ragihandinên herî gelemperî, Dabeşkirin û nîşankirinên Ajansa Kîmyewî ya Ewropî (ECHA) - Tesnîfkirin û nîşankirina agahdarkirî - agahdariya herî giran |
Agahdariya Karsaziya Nehênî: Giştî
| Sînonîmên Rêkûpêk | ||
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno(3,4-f)indolizine-3,6,10(4H)-trione | - | Fransî |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno[3,4-f]indolizine-3,6,10(4H)-trione | - | Fransî |
| (S)-4-Etil-4-hîdroksî-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Danîmarkî, Almanî |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizine-3,6,10(4H)-trion | - | Holandî |
| (S)-4-Etil-4-hîdroksî-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Danîmarkî, Almanî |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trion | - | Holandî |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione | - | - |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano(3,4-f)indolizina-3,6,10(4H)-triona | - | Portekîzî, Spanî |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-triona | - | Portekîzî, Spanî |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trione | - | Îtalî |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trione | - | Îtalî |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Swêdî |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Swêdî |
| (S)-4-etyyli-4-hydroksi-7,8-dihydro-1H-pyrano(3,4-f)indolitsiini-3,6,10(4H)-trioni | - | Fînlandî |
| (S)-4-etyyli-4-hydroksi-7,8-dihydro-1H-pyrano[3,4-f]indolitsiini-3,6,10(4H)-trioni | - | Fînlandî |
Hûrgulî li gorî Lîsteyên Welat / Navneteweyî û Din
Koda Tarîfê ya Ahengkirî: 293499 Agahiyên Welat/Herêm Berdest in
Kurteya Yekîtiya Ewropî
Alayên Yekîtiya Ewropayê
Koda Gumrikê ya YE CN: 29349990
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