![C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4-étil-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-étil-7,8-dihidro-4- hidroksi-, (4S)- (9CI, ACI) H319, H302 Diulas Gambar](https://cdn.globalso.com/nvchem/C13H13NO5-1H-Pyrano.jpg)
C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4-étil-7,8-dihidro-4- hidroksi-, (4S)- (9CI, ACI) H319, H302
| Sipat fisik konci | Nilai | Kaayaan |
| Beurat Molekul | 263.25 | - |
| Titik Lebur (Percobaan) | 177,1-178,3 °C | - |
| Titik didih (diprediksi) | 666,6±55,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,50±0,1 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr |
| pKa (diprediksi) | 11.20±0.20 | Suhu Paling Asam: 25 °C |
Seuri Canonical 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
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 Ngaran séjén pikeun Zat ieu
(4S) -4-Étil-7,8-dihidro-4-hidroksi-1H-pirano [3,4-f] indolizine-3,6,10 (4H) -trione (ACI);1H-Pyrano [3,4-f] indolizine-3,6,10 (4H) -trione, 4- étil-7,8-dihidro-4-hidroksi-, (S) - (ZCI);(4S) -4-Étil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolizine-3,6,10(4H)trione;(4S)-4-Étil-4-
hydroxy-7,8-dihydro-1H-pyrano [3,4-f] indolizine-3,6,10-trione;(S)-4-Étil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolizine-3,6,10 (4H)-trione
| Pasipatan sadia |
| Optik jeung Paburencay |
| Termal |
Optik jeung Paburencay
| Harta | Nilai | Kaayaan | Sumber |
| Daya Rotatory optik | +120,6 deg | c: 0,62 g/100mL;Pangleyur: Kloroform | (1) IC |
| Daya Rotatory optik | +120,57 deg | c: 0,62 g/100mL;Pangleyur: Kloroform;Suhu: 20 °C | (2) IC |
| Daya Rotatory optik | +119,57 deg | c: 1,0 g/100mL;Pangleyur: Kloroform;λ: 589,3 nm;Suhu: 25 °C | (3) CAS |
| Daya Rotatory optik | +119,57 darajat·mL/g·dm | c: 1,0 g/100mL;Pangleyur: Kloroform;λ: jalur natrium D;Suhu: 25 °C | (4) CAS |
| Daya Rotatory optik | +117,6 deg | c: 0,56 g / 100mL;Pangleyur: Kloroform;Suhu: 23 °C | (5) IC |
| Daya Rotatory optik | +116,14 darajat·mL/g·dm | c: 1,0 g/100mL;Pangleyur: Kloroform;λ: jalur natrium D;Suhu: 26 °C | (4) CAS |
| 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;Pangleyur: Kloroform;λ: 589,3 nm;Suhu: 25 °C | (7) CAS |
(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;Journal of the Chemical Society, Transaksi Perkin 1: Kimia Organik sareng Bio-Organik (1972-1999), (1990) (1), 27-31, CAplus
(6) Wani, Mansukh C.;Journal of Medicine Chemistry, (1987), 30(12), 2317-19, CAplus
(7) Kuang, Yun-Yan;Helvetica Chimica Acta, (2010), 93 (10), 2094-2099, CAplus
Termal
| Harta | Nilai | Kaayaan | Sumber | |
| Titik lebur | 183-185 °C (decomp) | (1) CAS | ||
| Titik lebur | 177,1-178,3 °C | (2) CAS | ||
| Titik lebur | 176-177 °C (decomp) | (3) IC | ||
| Titik lebur | 169-170 °C | Pangleyur: | Étil asétat | (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;Journal of the Chemical Society, Transaksi Perkin 1: Kimia Organik sareng Bio-Organik (1972-1999), (1990) (1), 27-31, CAplus
(4) Wani, Mansukh C.;Journal of Medicine Chemistry, (1987), 30(12), 2317-19, CAplus
Spéktra sadia
1H NMR
Massa
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
| Termal |
Biologis
| Harta | Nilai | Kaayaan | 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) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | Kaayaan | 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 | Nilai | Kaayaan | 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 |
| Kalarutan Intrinsik Massa | 371 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 371 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 371 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 371 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 371 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 371 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 371 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 371 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 371 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 371 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 392 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 371 g/L | Cai Unbuffered pH 5,53;Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 1,41 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,41 mol / L | pH 1;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,41 mol / L | pH 2;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,41 mol / L | pH 3;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,41 mol / L | pH 4;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,41 mol / L | pH 5;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber | |
| Kalarutan molar | 1,41 mol / L | pH 6;Suhu: 25 °C | (1) ACD | |
| Kalarutan molar | 1,41 mol / L | pH 7;Suhu: 25 °C | (1) ACD | |
| Kalarutan molar | 1,41 mol / L | pH 8;Suhu: 25 °C | (1) ACD | |
| Kalarutan molar | 1,41 mol / L | pH 9;Suhu: 25 °C | (1) ACD | |
| Kalarutan molar | 1,49 mol / L | pH 10;Suhu: 25 °C | (1) ACD | |
| Kalarutan molar | 1,41 mol / L | Cai Unbuffered pH 5,53;Suhu: 25 °C | (1) ACD | |
| Beurat Molekul | 263.25 | |||
| pKa | 11.20±0.20 | Suhu Paling Asam: 25 °C | (1) ACD | |
| pKa | -2.24±0.40 | Suhu Dasar: 25 °C | (1) ACD | |
| Tekanan uap | 1,29 x 10-20 | Torr | Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | Kaayaan | Sumber |
| Kapadetan | 1,50±0,1 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
| Volume Molar | 174,8±5,0 cm3/mol | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | Kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 2 | (1) ACD | |
| H Akséptor | 6 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Donor / Akséptor Jumlah | 7 | (1) ACD | |
| logP | -0,936±0,842 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 263.25 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | Kaayaan | Sumber |
| Wewengkon Permukaan Polar | 83.9 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termal
| Harta | Nilai | Kaayaan | Sumber |
| Titik didih | 666,6±55,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 112,17±6,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 357,0±31,5 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
| Kodeu | Pernyataan Hazard | Sumber |
| H319 | Ngabalukarkeun iritasi panon serius | Klasifikasi Badan Kimia Éropa (ECHA) & Inventarisasi Label - Klasifikasi sareng panyiri dibéjakeun - béwara paling umum, Klasifikasi Badan Kimia Éropa (ECHA) & Inventory Labeling - Klasifikasi sareng panyiri béwara - béwara paling serius |
| H302 | Ngabahayakeun lamun ngelek | Klasifikasi Badan Kimia Éropa (ECHA) & Inventarisasi Label - Klasifikasi sareng panyiri dibéjakeun - béwara paling umum, Klasifikasi Badan Kimia Éropa (ECHA) & Inventory Labeling - Klasifikasi sareng panyiri béwara - béwara paling serius |
Émbaran Usaha Rahasia: Umum
| Sinonim régulasi | ||
| (S)-4-étil-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolizine-3,6,10(4H)-trione | - | Perancis |
| (S)-4-étil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolizine-3,6,10(4H)-trione | - | Perancis |
| (S)-4-Étil-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trion | - | Denmark, Jérman |
| (S)-4-étil-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolizine-3,6,10(4H)-trion | - | Walanda |
| (S)-4-Étil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trion | - | Denmark, Jérman |
| (S)-4-étil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolizine-3,6,10(4H)-trion | - | Walanda |
| (S)-4-étil-4-hidroksi-7,8-dihidro-1H-pirano[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 | - | 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 | - | Italia |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trione | - | Italia |
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trion | - | Swédia |
| (S)-4-etil-4-hidroksi-7,8-dihidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trion | - | Swédia |
| (S)-4-etyli-4-hydroksi-7,8-dihydro-1H-pirano(3,4-f)indolitsiini-3,6,10(4H)-trioni | - | Finlandia |
| (S)-4-etyyli-4-hydroksi-7,8-dihydro-1H-pirano[3,4-f]indolitsiini-3,6,10(4H)-trioni | - | Finlandia |
Rincian ku Nagara / Internasional & Daptar séjén
Kode Tarif Harmonized: 293499 Nagara / Émbaran Wewengkon sadia
Uni Éropa Ringkesan
Bandéra EU
Kodeu Adat istiadat EU CN : 29349990
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