![C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4-etil-7,8-dihydro-4- hidroksi-, (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-etil-7,8-dihydro-4- hidroksi-, (4S)- (9CI, ACI) H319, Imej Pilihan H302](https://cdn.globalso.com/nvchem/C13H13NO5-1H-Pyrano.jpg)
C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4-etil-7,8-dihydro-4- hidroksi-, (4S)- (9CI, ACI) H319, H302
| Sifat Fizikal Utama | Nilai | keadaan |
| Berat Molekul | 263.25 | - |
| Takat Lebur (Eksperimen) | 177.1-178.3 °C | - |
| Takat Didih (Diramalkan) | 666.6±55.0 °C | Akhbar: 760 Torr |
| Ketumpatan (Diramalkan) | 1.50±0.1 g/cm3 | Suhu: 20 °C; Akhbar: 760 Torr |
| pKa (Diramalkan) | 11.20±0.20 | Suhu Paling Berasid: 25 °C |
SENYUMAN Canonical O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
SENYUMAN Isomerik 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
Kunci InChI
IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
5 Nama Lain untuk Bahan ini
(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- etil-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-Etil-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
| Hartanah tersedia |
| Optik dan Penyebaran |
| terma |
Optik dan Penyebaran
| Harta benda | Nilai | keadaan | Sumber |
| Kuasa Putaran Optik | +120.6 darjah | c: 0.62 g/100mL; Pelarut: Kloroform | (1) IC |
| Kuasa Putaran Optik | +120.57 deg | c: 0.62 g/100mL; Pelarut: Kloroform; Suhu: 20 °C | (2) IC |
| Kuasa Putaran Optik | +119.57 deg | c: 1.0 g/100mL; Pelarut: Kloroform; λ: 589.3 nm; Suhu: 25 °C | (3) CAS |
| Kuasa Putaran Optik | +119.57 darjah·mL/g·dm | c: 1.0 g/100mL; Pelarut: Kloroform; λ: Garis Natrium D; Suhu: 25 °C | (4) CAS |
| Kuasa Putaran Optik | +117.6 darjah | c: 0.56 g/100mL; Pelarut: Kloroform; Suhu: 23 °C | (5) IC |
| Kuasa Putaran Optik | +116.14 darjah·mL/g·dm | c: 1.0 g/100mL; Pelarut: Kloroform; λ: Garis Natrium D; Suhu: 26 °C | (4) CAS |
| Kuasa Putaran Optik | +96 darjah | c: 0.40 g/100mL; Suhu: 21 °C | (6) IC |
| Kuasa Putaran Optik | +77.8 darjah | c: 0.62 g/100mL; Pelarut: Kloroform; λ: 589.3 nm; Suhu: 25 °C | (7) CAS |
(1) Terasawa, Hirofumi; Buletin Kimia & Farmaseutikal, (1989), 37(12), 3382-5, CAplus
(2) Tagawa, Hiroaki; EP220601, A1, 1987, CAplus
(3) Henegar, Kevin E.; Jurnal Kimia Organik, (1997), 62(19), 6588-6597, CAplus
(4) Watanabe, Tatsuya; Kimia - Jurnal Asia, (2013), 8(3), 630-638, CAplus
(5) Ejima, Akio; Jurnal Persatuan Kimia, Transaksi Perkin 1: Kimia Organik dan Bio-Organik (1972-1999), (1990)(1), 27-31, CAplus
(6) Wani, Mansukh C.; Jurnal Kimia Perubatan, (1987), 30(12), 2317-19, CAplus
(7) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
terma
| Harta benda | Nilai | keadaan | Sumber | |
| Takat Lebur | 183-185 °C (reput) | (1) CAS | ||
| Takat Lebur | 177.1-178.3 °C | (2) CAS | ||
| Takat Lebur | 176-177 °C (reput) | (3) IC | ||
| Takat Lebur | 169-170 °C | Pelarut: | Etil asetat | (4) IC |
(1) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
(2) Henegar, Kevin E.; Jurnal Kimia Organik, (1997), 62(19), 6588-6597, CAplus
(3) Ejima, Akio; Jurnal Persatuan Kimia, Transaksi Perkin 1: Kimia Organik dan Bio-Organik (1972-1999), (1990)(1), 27-31, CAplus
(4) Wani, Mansukh C.; Jurnal Kimia Perubatan, (1987), 30(12), 2317-19, CAplus
Spectra tersedia
1H NMR
Mass
| Hartanah tersedia |
| Biologi |
| kimia |
| Ketumpatan |
| Lipinski |
| Berkaitan Struktur |
| terma |
Biologi
| Harta benda | Nilai | keadaan | Sumber |
| Faktor Biopekatan | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
kimia
| Harta benda | Nilai | keadaan | Sumber |
| Koc | 7.37 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 7.37 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 7.37 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 7.37 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 7.37 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 7.37 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 7.37 | pH 7; Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| Koc | 7.37 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 7.33 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 6.94 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | -0.94 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | -0.94 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | -0.94 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | -0.94 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | -0.94 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | -0.94 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | -0.94 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | -0.94 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | -0.94 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | -0.96 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | -0.936±0.842 | Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Jisim | 371 g/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 371 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 371 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 371 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 371 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 371 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 371 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 371 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 371 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 371 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 392 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 371 g/L | Air Tidak Penampan pH 5.53; Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Molar | 1.41 mol/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.41 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.41 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.41 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.41 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.41 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber | |
| Keterlarutan Molar | 1.41 mol/L | pH 6; Suhu: 25 °C | (1) ACD | |
| Keterlarutan Molar | 1.41 mol/L | pH 7; Suhu: 25 °C | (1) ACD | |
| Keterlarutan Molar | 1.41 mol/L | pH 8; Suhu: 25 °C | (1) ACD | |
| Keterlarutan Molar | 1.41 mol/L | pH 9; Suhu: 25 °C | (1) ACD | |
| Keterlarutan Molar | 1.49 mol/L | pH 10; Suhu: 25 °C | (1) ACD | |
| Keterlarutan Molar | 1.41 mol/L | Air Tidak Penampan pH 5.53; Suhu: 25 °C | (1) ACD | |
| Berat Molekul | 263.25 | |||
| pKa | 11.20±0.20 | Suhu Paling Berasid: 25 °C | (1) ACD | |
| pKa | -2.24±0.40 | Suhu Paling Asas: 25 °C | (1) ACD | |
| Tekanan Wap | 1.29 x 10-20 | Torr | Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ketumpatan
| Harta benda | Nilai | keadaan | Sumber |
| Ketumpatan | 1.50±0.1 g/cm3 | Suhu: 20 °C; Akhbar: 760 Torr | (1) ACD |
| Isipadu Molar | 174.8±5.0 cm3/mol | Suhu: 20 °C; Akhbar: 760 Torr | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta benda | Nilai | keadaan | Sumber |
| Bon Boleh Putar Bebas | 2 | (1) ACD | |
| H Penerima | 6 | (1) ACD | |
| H Penderma | 1 | (1) ACD | |
| H Jumlah Penderma/Penerima | 7 | (1) ACD | |
| logP | -0.936±0.842 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 263.25 |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Berkaitan Struktur
| Harta benda | Nilai | keadaan | Sumber |
| Kawasan Permukaan Kutub | 83.9 A2 | (1) ACD | |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
terma
| Harta benda | Nilai | keadaan | Sumber |
| Takat Didih | 666.6±55.0 °C | Akhbar: 760 Torr | (1) ACD |
| Entalpi Pengewapan | 112.17±6.0 kJ/mol | Akhbar: 760 Torr | (1) ACD |
| Titik Kilat | 357.0±31.5 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra tersedia
1H NMR
13C NMR
| Kod | Kenyataan Bahaya | Sumber |
| H319 | Menyebabkan kerengsaan mata yang serius | Inventori Klasifikasi&Pelabelan Agensi Kimia Eropah (ECHA) - Pengelasan dan pelabelan diberitahu - pemberitahuan paling biasa, Inventori Pengelasan&Pelabelan Agensi Kimia Eropah (ECHA) - Pengelasan dan pelabelan diberitahu - pemberitahuan paling serius |
| H302 | Memudaratkan jika tertelan | Inventori Klasifikasi&Pelabelan Agensi Kimia Eropah (ECHA) - Pengelasan dan pelabelan diberitahu - pemberitahuan paling biasa, Inventori Pengelasan&Pelabelan Agensi Kimia Eropah (ECHA) - Pengelasan dan pelabelan diberitahu - pemberitahuan paling serius |
Maklumat Perniagaan Sulit: Awam
| Sinonim Peraturan | ||
| (S)-4-etil-4-hidroksi-7,8-dihydro-1H-pyranno(3,4-f)indolizine-3,6,10(4H)-trione | - | Perancis |
| (S)-4-etil-4-hidroksi-7,8-dihydro-1H-pyranno[3,4-f]indolizine-3,6,10(4H)-trione | - | Perancis |
| (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Denmark, Jerman |
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolizine-3,6,10(4H)-trion | - | Belanda |
| (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Denmark, Jerman |
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolizine-3,6,10(4H)-trion | - | Belanda |
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolizine-3,6,10(4H)-trion | - | - |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano(3,4-f)indolizina-3,6,10(4H)-triona | - | Portugis, Sepanyol |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-triona | - | Portugis, Sepanyol |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trione | - | Itali |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trione | - | Itali |
| (S)-4-etil-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | bahasa Sweden |
| (S)-4-etil-4-hydroxi-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | bahasa Sweden |
| (S)-4-etyyli-4-hydroksi-7,8-dihydro-1H-pyrano(3,4-f)indolitsiini-3,6,10(4H)-trioni | - | bahasa Finland |
| (S)-4-etyyli-4-hydroksi-7,8-dihydro-1H-pyrano[3,4-f]indolitsiini-3,6,10(4H)-trioni | - | bahasa Finland |
Butiran mengikut Negara/Antarabangsa & Senarai Lain
Kod Tarif Terharmoni: 293499 Maklumat Negara/Wilayah Tersedia
Ringkasan Kesatuan Eropah
Bendera EU
Kod Kastam EU CN : 29349990
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