![C13H13NO5 1H-Pirano[3,4-f]indolizine-3,6,10(4H)-tríón, 4-eitil-7,8-dé-hidr-4- hiodrocsa-, (4S)- (9CI, ACI) H319, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C13H13NO5 1H-Pirano[3,4-f]indolizine-3,6,10(4H)-tríón, 4-eitil-7,8-dé-hidr-4- hiodrocsa-, (4S)- (9CI, ACI) H319, Íomhá Réadmhaoin H302](https://cdn.globalso.com/nvchem/C13H13NO5-1H-Pyrano.jpg)
C13H13NO5 1H-Pirano[3,4-f]indolizine-3,6,10(4H)-tríón, 4-eitil-7,8-dé-hidr-4- hiodrocsa-, (4S)- (9CI, ACI) H319, H302
| Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 263.25 | - |
| Leáphointe (Turgnamhach) | 177.1-178.3 °C | - |
| Fiuchphointe (Tuartha) | 666.6±55.0 °C | Brúigh: 760 Torr |
| Dlús (Tuartha) | 1.50±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr |
| pKa (Tuartha) | 11.20±0.20 | Teocht is Airde: 25 °C |
Canonical SMILES O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
SMILES isiméireacha 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
Eochair InChI
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
5 Ainmneacha Eile don tSubstaint seo
(4S)-4-Eil-7,8-dé-hidrea-4-hiodrocsa-1H-piréine[3,4-f]indolizine-3,6,10(4H)-tríón (ACI); 1H-Pirano[3,4-f]indolizine-3,6,10(4H)-tríón, 4- eitile-7,8-dé-hidr-4-hiodrocsa-, (S)- (ZCI); (4S)-4-eitil-4-hiodrocsa-7,8-dé-hidr-1H-piréine[3,4-f]indolizine-3,6,10(4H)tríón; (4S)-4- Eitil-4-
hiodrocsa-7,8-dé-hidr-1H-pirano[3,4-f]indolizine-3,6,10-tríón; (S)-4-Eitile-4-hiodrocsa-7,8-dé-hidr-1H-pioránó[3,4-f]indolizine-3,6,10 (4H)-tríón
| Airíonna ar fáil |
| Optúil agus Scaipthe |
| Teirmeach |
Optúil agus Scaipthe
| Maoin | Luach | Coinníoll | Foinse |
| Cumhacht Rothlach Optúil | +120.6 céim | c: 0.62 g/100mL; Tuaslagóir: Clóraform | (1) IC |
| Cumhacht Rothlach Optúil | +120.57 céim | c: 0.62 g/100mL; Tuaslagóir: Clóraform; Teocht: 20 °C | (2) IC |
| Cumhacht Rothlach Optúil | +119.57 céim | c: 1.0 g/100mL; Tuaslagóir: Clóraform; λ: 589.3 nm; Teocht: 25 °C | (3) CAS |
| Cumhacht Rothlach Optúil | +119.57 céim·mL/g·dm | c: 1.0 g/100mL; Tuaslagóir: Clóraform; λ: Sóidiam D líne; Teocht: 25 °C | (4) CAS |
| Cumhacht Rothlach Optúil | +117.6 céim | c: 0.56 g/100mL; Tuaslagóir: Clóraform; Teocht: 23 °C | (5) IC |
| Cumhacht Rothlach Optúil | +116.14 céim·mL/g·dm | c: 1.0 g/100mL; Tuaslagóir: Clóraform; λ: Sóidiam D líne; Teocht: 26 °C | (4) CAS |
| Cumhacht Rothlach Optúil | +96 deg | c: 0.40 g/100mL; Teocht: 21 °C | (6) IC |
| Cumhacht Rothlach Optúil | +77.8 deg | c: 0.62 g/100mL; Tuaslagóir: Clóraform; λ: 589.3 nm; Teocht: 25 °C | (7) CAS |
(1) Terasawa, Hirofumi; Feasachán Ceimiceach & Cógaisíochta, (1989), 37(12), 3382-5, CAplus
(2) Tagawa, Hiroaki; EP220601, A1, 1987, CAplus
(3) Henegar, Kevin E.; Iris na Ceimice Orgánach, (1997), 62(19), 6588-6597, CAplus
(4) Watanabe, Tatsuya; Ceimic - Irisleabhar na hÁise, (2013), 8(3), 630-638, CAplus
(5) Ejima, Akio; Iris an Chumainn Cheimiceach, Perkin Idirbhearta 1: Ceimic Orgánach agus Bith-Orgánach (1972-1999), (1990)(1), 27-31, CAplus
(6) Wani, Mansukh C.; Iris na Ceimice Íocshláinte, (1987), 30(12), 2317-19, CAplus
(7) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
Teirmeach
| Maoin | Luach | Coinníoll | Foinse | |
| Leáphointe | 183-185 °C (decomp) | (1) CAS | ||
| Leáphointe | 177.1-178.3 °C | (2) CAS | ||
| Leáphointe | 176-177 °C (decomp) | (3) IC | ||
| Leáphointe | 169-170 °C | Tuaslagóir: | Aicéatáit eitile | (4) IC |
(1) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
(2) Henegar, Kevin E.; Iris na Ceimice Orgánach, (1997), 62(19), 6588-6597, CAplus
(3) Ejima, Akio; Iris an Chumainn Cheimiceach, Perkin Idirbhearta 1: Ceimic Orgánach agus Bith-Orgánach (1972-1999), (1990)(1), 27-31, CAplus
(4) Wani, Mansukh C.; Iris na Ceimice Íocshláinte, (1987), 30(12), 2317-19, CAplus
Spectra ar fáil
1H NMR
Aifreann
| Airíonna ar fáil |
| Bitheolaíoch |
| Ceimiceach |
| Dlús |
| Lipinski |
| Struchtúr Gaolmhar |
| Teirmeach |
Bitheolaíoch
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 1.0 | pH 1; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 2; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 3; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 4; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 5; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 6; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 7; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 8; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 9; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1.0 | pH 10; Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimiceach
| Maoin | Luach | Coinníoll | Foinse |
| Cóc | 7.37 | pH 1; Teocht: 25 °C | (1) ACD |
| Cóc | 7.37 | pH 2; Teocht: 25 °C | (1) ACD |
| Cóc | 7.37 | pH 3; Teocht: 25 °C | (1) ACD |
| Cóc | 7.37 | pH 4; Teocht: 25 °C | (1) ACD |
| Cóc | 7.37 | pH 5; Teocht: 25 °C | (1) ACD |
| Cóc | 7.37 | pH 6; Teocht: 25 °C | (1) ACD |
| Cóc | 7.37 | pH 7; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Cóc | 7.37 | pH 8; Teocht: 25 °C | (1) ACD |
| Cóc | 7.33 | pH 9; Teocht: 25 °C | (1) ACD |
| Cóc | 6.94 | pH 10; Teocht: 25 °C | (1) ACD |
| logD | -0.94 | pH 1; Teocht: 25 °C | (1) ACD |
| logD | -0.94 | pH 2; Teocht: 25 °C | (1) ACD |
| logD | -0.94 | pH 3; Teocht: 25 °C | (1) ACD |
| logD | -0.94 | pH 4; Teocht: 25 °C | (1) ACD |
| logD | -0.94 | pH 5; Teocht: 25 °C | (1) ACD |
| logD | -0.94 | pH 6; Teocht: 25 °C | (1) ACD |
| logD | -0.94 | pH 7; Teocht: 25 °C | (1) ACD |
| logD | -0.94 | pH 8; Teocht: 25 °C | (1) ACD |
| logD | -0.94 | pH 9; Teocht: 25 °C | (1) ACD |
| logD | -0.96 | pH 10; Teocht: 25 °C | (1) ACD |
| logP | -0.936±0.842 | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Aifrinn | 371 g/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 371 g/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 371 g/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 371 g/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 371 g/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 371 g/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 371 g/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 371 g/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 371 g/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 371 g/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 392 g/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 371 g/L | Uisce Neamh-mhaolaithe pH 5.53; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Molar | 1.41 mol/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.41 mol/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.41 mol/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.41 mol/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.41 mol/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.41 mol/L | pH 5; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse | |
| Tuaslagthacht Molar | 1.41 mol/L | pH 6; Teocht: 25 °C | (1) ACD | |
| Tuaslagthacht Molar | 1.41 mol/L | pH 7; Teocht: 25 °C | (1) ACD | |
| Tuaslagthacht Molar | 1.41 mol/L | pH 8; Teocht: 25 °C | (1) ACD | |
| Tuaslagthacht Molar | 1.41 mol/L | pH 9; Teocht: 25 °C | (1) ACD | |
| Tuaslagthacht Molar | 1.49 mol/L | pH 10; Teocht: 25 °C | (1) ACD | |
| Tuaslagthacht Molar | 1.41 mol/L | Uisce Neamh-mhaolaithe pH 5.53; Teocht: 25 °C | (1) ACD | |
| Meáchan Móilíneach | 263.25 | |||
| pKa | 11.20±0.20 | Teocht is Airde: 25 °C | (1) ACD | |
| pKa | -2.24±0.40 | Teocht is Bunúsaí: 25 °C | (1) ACD | |
| Brú Gal | 1.29 x 10-20 | Torr | Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dlús
| Maoin | Luach | Coinníoll | Foinse |
| Dlús | 1.50±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
| Toirt Molar | 174.8±5.0 cm3/mól | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Maoin | Luach | Coinníoll | Foinse |
| Bannaí Rothlach Saor in Aisce | 2 | (1) ACD | |
| H Glacadóirí | 6 | (1) ACD | |
| H Deontóirí | 1 | (1) ACD | |
| H Suim Deontóra/Ghlacadóir | 7 | (1) ACD | |
| logP | -0.936±0.842 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 263.25 |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struchtúr Gaolmhar
| Maoin | Luach | Coinníoll | Foinse |
| Achar Dromchla Polar | 83.9 A2 | (1) ACD | |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Maoin | Luach | Coinníoll | Foinse |
| Fiuchphointe | 666.6±55.0 °C | Brúigh: 760 Torr | (1) ACD |
| Eantalpacht Vaporization | 112.17±6.0 kJ/mól | Brúigh: 760 Torr | (1) ACD |
| Splancphointe | 357.0±31.5 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ar fáil
1H NMR
13C NMR
| Cód | Ráiteas Guaise | Foinse |
| H319 | Is cúis le greannú súl tromchúiseach | Fardal Aicmithe agus Lipéadaithe na Gníomhaireachta Eorpaí Ceimiceán (ECHA) - Aicmiú agus lipéadú ar tugadh fógra ina leith - na fógraí is coitianta, An Ghníomhaireacht Eorpach Ceimiceán (ECHA) Fardal Aicmithe agus Lipéadaithe - Aicmiú agus lipéadú ar tugadh fógra ina leith - na fógraí is tromchúisí |
| H302 | Díobhálach má shlogtar é | Fardal Aicmithe agus Lipéadaithe na Gníomhaireachta Eorpaí Ceimiceán (ECHA) - Aicmiú agus lipéadú ar tugadh fógra ina leith - na fógraí is coitianta, An Ghníomhaireacht Eorpach Ceimiceán (ECHA) Fardal Aicmithe agus Lipéadaithe - Aicmiú agus lipéadú ar tugadh fógra ina leith - na fógraí is tromchúisí |
Eolas Gnó Rúnda: Poiblí
| Comhchiallaigh Rialála | ||
| (S)-4-eitil-4-hiodrocsa-7,8-dé-hidr-1H-piranno(3,4-f)indolizine-3,6,10(4H)-tríón | - | Fraincis |
| (S)-4-eitil-4-hiodrocsa-7,8-dé-hidr-1H-piranno[3,4-f]indolizine-3,6,10(4H)-tríón | - | Fraincis |
| (S)-4-Eil-4-hiodrocsa-7,8-dé-hidr-1H-pioráin(3,4-f)indolizin-3,6,10(4H)-tríon | - | Danmhairgis, Gearmáinis |
| (S)-4-eitil-4-hiodrocsa-7,8-dé-hidr-1H-pirano(3,4-f)indolizine-3,6,10(4H)-tríon | - | Ollainnis |
| (S)-4-Eil-4-hiodrocsa-7,8-dé-hidr-1H-pioránó[3,4-f]indolizin-3,6,10(4H)-tríon | - | Danmhairgis, Gearmáinis |
| (S)-4-eitil-4-hiodrocsa-7,8-dé-hidr-1H-pioráin[3,4-f]indolizine-3,6,10(4H)-tríon | - | Ollainnis |
| (S)-4-eitil-4-hiodrocsa-7,8-dé-hidr-1H-pioránó[3,4-f]indolizine-3,6,10(4H)-tríón | - | - |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano(3,4-f)indolizina-3,6,10(4H)-tríona | - | Portaingéilis, Spáinnis |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-tríona | - | Portaingéilis, Spáinnis |
| (S)-4-etil-4-idrassi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trione | - | Iodálach |
| (S)-4-etil-4-idrassi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-tríón | - | Iodálach |
| (S)-4-etyl-4-hiodrocsa-7,8-dé-hidr-1H-pirano(3,4-f)indolizin-3,6,10(4H)-tríon | - | Sualainnis |
| (S)-4-eitil-4-hiodrocsa-7,8-dé-hidr-1H-pioránó[3,4-f]indolizin-3,6,10(4H)-tríon | - | Sualainnis |
| (S)-4-eitili-4-hiodrocsa-7,8-dé-hidr-1H-pioráin(3,4-f)indolitsiini-3,6,10(4H)-tríona | - | Fionlainnis |
| (S)-4-eitili-4-hiodrocsa-7,8-dé-hidr-1H-pioráin[3,4-f]indolitsiini-3,6,10(4H)-tríoni | - | Fionlainnis |
Sonraí de réir Tíre/Idirnáisiúnta agus Liostaí Eile
Cód Taraife Comhchuibhithe: 293499 Eolas Tíre/Réigiúin ar Fáil
Achoimre ar an Aontas Eorpach
Bratacha an AE
Cód Custaim an AE CN : 29349990
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