![C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4-etil-7,8-dihidro-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-dihidro-4- hidroksi-, (4S)- (9CI, ACI) H319, Gambar Unggulan 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-dihidro-4- hidroksi-, (4S)- (9CI, ACI) H319, H302
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 263.25 | - |
| Titik Lebur (Eksperimental) | 177,1-178,3 °C | - |
| Titik didih (diprediksi) | 666,6±55,0 °C | Pencet: 760 Torr |
| Kapadhetan (Prediksi) | 1,50±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 11.20±0.20 | Suhu Paling Asam: 25 °C |
SENYUMAN kanonik O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
Isomerik SMILES C(C)[C@]1(O)C2=C(C(=O)N3C(=C2)C(=O)CC3)COC1=O
IngChI
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 Jeneng Liyane kanggo Zat iki
(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-Etil-4-hidroksi-7,8-dihidro-1H-pirano[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
| Properti kasedhiya |
| Optik lan Scattering |
| Thermal |
Optik lan Scattering
| Properti | Nilai | kahanan | Sumber |
| Daya Rotatory Optik | +120,6 deg | c: 0,62 g/100mL; Pelarut: kloroform | (1) IC |
| Daya Rotatory Optik | +120,57 deg | c: 0,62 g/100mL; Solvent: Kloroform; Suhu: 20 °C | (2) IC |
| Daya Rotatory Optik | +119,57 deg | c: 1,0 g/100mL; Solvent: Kloroform; λ: 589,3 nm; Suhu: 25 °C | (3) CAS |
| Daya Rotatory Optik | +119,57 derajat·mL/g·dm | c: 1,0 g/100mL; Solvent: Kloroform; λ: sodium D baris; Suhu: 25 °C | (4) KAS |
| Daya Rotatory Optik | +117,6 deg | c: 0,56 g/100mL; Solvent: Kloroform; Suhu: 23 °C | (5) IC |
| Daya Rotatory Optik | +116,14 derajat·mL/g·dm | c: 1,0 g/100mL; Solvent: Kloroform; λ: sodium D baris; Suhu: 26 °C | (4) KAS |
| Daya Rotatory Optik | +96 deg | c: 0,40 g/100mL; Suhu: 21 °C | (6) IC |
| Daya Rotatory Optik | +77,8 deg | c: 0,62 g/100mL; Solvent: Kloroform; λ: 589,3 nm; Suhu: 25 °C | (7) KAB |
(1) Terasawa, Hirofumi; Buletin Kimia & Farmasi, (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 Masyarakat Kimia, Transaksi Perkin 1: Kimia Organik lan Bio-Organik (1972-1999), (1990)(1), 27-31, CAplus
(6) Wani, Mansukh C.; Jurnal Kimia Obat, (1987), 30(12), 2317-19, CAplus
(7) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
Thermal
| Properti | Nilai | kahanan | Sumber | |
| Titik Lebur | 183-185 °C (dekomposisi) | (1) CAS | ||
| Titik Lebur | 177,1-178,3 °C | (2) CAS | ||
| Titik Lebur | 176-177 °C (dekomposisi) | (3) IC | ||
| Titik 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 Masyarakat Kimia, Transaksi Perkin 1: Kimia Organik lan Bio-Organik (1972-1999), (1990)(1), 27-31, CAplus
(4) Wani, Mansukh C.; Jurnal Kimia Obat, (1987), 30(12), 2317-19, CAplus
Spectra kasedhiya
1H NMR
Massa
| Properti kasedhiya |
| biologi |
| Kimia |
| Kapadhetan |
| Lipinski |
| Struktur Gegandhengan |
| Thermal |
biologi
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Properti | Nilai | kahanan | 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 |
| Properti | Nilai | kahanan | 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 |
| Kelarutan Intrinsik Massa | 371 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 371 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 371 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 371 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 371 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 371 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 371 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 371 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 371 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 371 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 392 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 371 g/L | Banyu Unbuffered pH 5,53; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 1,41 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,41 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,41 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,41 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,41 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,41 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber | |
| Kelarutan molar | 1,41 mol/L | pH 6; Suhu: 25 °C | (1) ACD | |
| Kelarutan molar | 1,41 mol/L | pH 7; Suhu: 25 °C | (1) ACD | |
| Kelarutan molar | 1,41 mol/L | pH 8; Suhu: 25 °C | (1) ACD | |
| Kelarutan molar | 1,41 mol/L | pH 9; Suhu: 25 °C | (1) ACD | |
| Kelarutan molar | 1,49 mol/L | pH 10; Suhu: 25 °C | (1) ACD | |
| Kelarutan molar | 1,41 mol/L | Banyu Unbuffered pH 5,53; Suhu: 25 °C | (1) ACD | |
| Bobot Molekul | 263.25 | |||
| pKa | 11.20±0.20 | Suhu Paling Asam: 25 °C | (1) ACD | |
| pKa | -2,24±0,40 | Suhu Paling Dasar: 25 °C | (1) ACD | |
| Tekanan uap | 1,29 x 10-20 | Torr | Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kapadhetan
| Properti | Nilai | kahanan | Sumber |
| Kapadhetan | 1,50±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 174,8±5,0 cm3/mol | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 2 | (1) ACD | |
| H. Akseptor | 6 | (1) ACD | |
| H. Donor | 1 | (1) ACD | |
| H Jumlah Donor / Akseptor | 7 | (1) ACD | |
| logP | -0,936±0,842 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 263.25 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Area lumahing kutub | 83.9 A2 | (1) ACD | |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Properti | Nilai | kahanan | Sumber |
| Titik didih | 666,6±55,0 °C | Pencet: 760 Torr | (1) ACD |
| Entalpi Penguapan | 112,17±6,0 kJ/mol | Pencet: 760 Torr | (1) ACD |
| Titik Flash | 357,0±31,5 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1H NMR
13C NMR
| Kode | Pranyatan Bebaya | Sumber |
| H319 | Nimbulake iritasi mata sing serius | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
| H302 | Mbebayani yen diuntal | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
Informasi Bisnis Rahasia: Umum
| Regulasi Sinonim | ||
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolizine-3,6,10(4H)-trion | - | Prancis |
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolizine-3,6,10(4H)-trion | - | Prancis |
| (S)-4-Etil-4-hidroksi-7,8-dihidro-1H-pirano(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 | - | Walanda |
| (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 | - | Walanda |
| (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, Spanyol |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-triona | - | Portugis, Spanyol |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trione | - | basa Italia |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trione | - | basa Italia |
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trion | - | Swedia |
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trion | - | Swedia |
| (S)-4-etyli-4-hydroksi-7,8-dihydro-1H-pyrano(3,4-f)indolitsiini-3,6,10(4H)-trioni | - | basa Finlandia |
| (S)-4-etyli-4-hydroksi-7,8-dihydro-1H-pyrano[3,4-f]indolitsiini-3,6,10(4H)-trioni | - | basa Finlandia |
Rincian miturut Negara/Internasional & Dhaptar Liyane
Kode Tarif Harmonisasi: 293499 Informasi Negara / Wilayah kasedhiya
Ringkesan Uni Eropa
Gendéra EU
Kode Pabean EU CN: 29349990
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