![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 Featured duab](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
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 263.25 Nws | - |
| Melting Point (Kev sim) | 177.1-178.3 ° C | - |
| Boiling Point (Predicted) | 666.6 ± 55.0 ° C | Xov: 760 Torr |
| Ceev (Predicted) | 1.50 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 11.20 ± 0.20 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C1C2=C(C=C3C(=O)CCN13)C(O)(C(=O)OC2)CC
Isomeric 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 Lwm lub npe rau cov khoom no
(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-ethyl-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-Ethyl-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
| Cov khoom muaj |
| Optical thiab Scattering |
| Kub |
Optical thiab Scattering
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Optical Rotatory zog | + 120.6 ° C | c: 0.62 g / 100 mL; Cov kuab tshuaj: chloroform | (1) IB |
| Optical Rotatory zog | +120.57 ° C | c: 0.62 g / 100 mL; Cov kuab tshuaj: chloroform; Kub: 20 ° C | (2) IB |
| Optical Rotatory zog | +119.57 ° C | c: 1.0 g / 100 mL; Cov kuab tshuaj: chloroform; 589.3nm ;ua. Kub: 25 ° C | (3) CAS |
| Optical Rotatory zog | + 119.57 degrees·mL/g·dm | c: 1.0 g / 100 mL; Cov kuab tshuaj: chloroform; λ: Sodium D kab; Kub: 25 ° C | (4) CAS |
| Optical Rotatory zog | + 117.6 ° C | c: 0.56 g / 100 mL; Cov kuab tshuaj: chloroform; Kub: 23 ° C | (5) IB |
| Optical Rotatory zog | + 116.14 degrees·mL/g·dm | c: 1.0 g / 100 mL; Cov kuab tshuaj: chloroform; λ: Sodium D kab; Kub: 26 ° C | (4) CAS |
| Optical Rotatory zog | +96 deg | c: 0.40 g / 100 mL; Kub: 21 ° C | (6) IB |
| Optical Rotatory zog | + 77.8 ° C | c: 0.62 g / 100 mL; Cov kuab tshuaj: chloroform; 589.3nm ;ua. Kub: 25 ° C | (7) CAS |
(1) Terasawa, Hirofumi; Chemical & Pharmaceutical Bulletin, (1989), 37(12), 3382-5, CAplus
(2) Tagawa, Hiroaki; EP220601, A1, 1987, CAplus
(3) Henegar, Kevin E.; Phau ntawv Journal of Organic Chemistry, (1997), 62(19), 6588-6597, CAplus
(4) Watanabe, Tatsuya; Chemistry - An Asian Journal, (2013), 8(3), 630-638, CAplus
(5) Ejima, Akio; Phau ntawv Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), (1990)(1), 27-31, CAplus
(6) Wani, Mansukh C.; Phau ntawv Journal of Medicinal Chemistry, (1987), 30(12), 2317-19, CAplus
(7) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw | |
| Melting Point | 183-185 ° C (decomp) | (1) CAS | ||
| Melting Point | 177.1-178.3 ° C | (2) CAS | ||
| Melting Point | 176-177 ° C (decomp) | (3) IB | ||
| Melting Point | 169-170 ° C | Solvent: | Ethyl acetate hmoov | (4) IB |
(1) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93(10), 2094-2099, CAplus
(2) Henegar, Kevin E.; Phau ntawv Journal of Organic Chemistry, (1997), 62(19), 6588-6597, CAplus
(3) Ejima, Akio; Phau ntawv Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), (1990)(1), 27-31, CAplus
(4) Wani, Mansukh C.; Phau ntawv Journal of Medicinal Chemistry, (1987), 30(12), 2317-19, CAplus
Spectra muaj
1 H NMR
Pawg
| Cov khoom muaj |
| Tshuaj lom neeg |
| Tshuaj |
| Qhov ntom |
| Lipinski |
| Cov qauv ntsig txog |
| Kub |
Tshuaj lom neeg
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 1.0 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tshuaj
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 7.37 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 7.37 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 7.37 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 7.37 ib | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 7.37 ib | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 7.37 ib | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 7.37 ib | pH 7; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 7.37 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 7.33 ib | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 6.94 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logD | -0.94 Nws | pH 1; Kub: 25 ° C | (1) ACD |
| logD | -0.94 Nws | pH 2; Kub: 25 ° C | (1) ACD |
| logD | -0.94 Nws | pH 3; Kub: 25 ° C | (1) ACD |
| logD | -0.94 Nws | pH 4; Kub: 25 ° C | (1) ACD |
| logD | -0.94 Nws | pH 5; Kub: 25 ° C | (1) ACD |
| logD | -0.94 Nws | pH 6; Kub: 25 ° C | (1) ACD |
| logD | -0.94 Nws | pH 7; Kub: 25 ° C | (1) ACD |
| logD | -0.94 Nws | pH 8; Kub: 25 ° C | (1) ACD |
| logD | -0.94 Nws | pH 9; Kub: 25 ° C | (1) ACD |
| logD | -0.96 | pH 10; Kub: 25 ° C | (1) ACD |
| logP | -0.936 ± 0.842 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 371 g/l os | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 371 g/l os | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 371 g/l os | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 371 g/l os | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 371 g/l os | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 371 g/l os | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 371 g/l os | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 371 g/l os | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 371 g/l os | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 371 g/l os | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 392 g/l os | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 371 g/l os | Unbuffered Dej pH 5.53; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.41 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.41 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.41 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.41 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.41 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.41 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw | |
| Molar Solubility | 1.41 mol / L | pH 6; Kub: 25 ° C | (1) ACD | |
| Molar Solubility | 1.41 mol / L | pH 7; Kub: 25 ° C | (1) ACD | |
| Molar Solubility | 1.41 mol / L | pH 8; Kub: 25 ° C | (1) ACD | |
| Molar Solubility | 1.41 mol / L | pH 9; Kub: 25 ° C | (1) ACD | |
| Molar Solubility | 1.49 mol / L | pH 10; Kub: 25 ° C | (1) ACD | |
| Molar Solubility | 1.41 mol / L | Unbuffered Dej pH 5.53; Kub: 25 ° C | (1) ACD | |
| Molecular Luj | 263.25 Nws | |||
| pKa | 11.20 ± 0.20 | Feem ntau acidic kub: 25 ° C | (1) ACD | |
| pKa | -2.24 ± 0.40 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD | |
| Vapor Siab | 1.29 x 10-20 | Torr | Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.50 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 174.8 ± 5.0 cm3/mol | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 2 | (1) ACD | |
| H Txais | 6 | (1) ACD | |
| H Pub | 1 | (1) ACD | |
| H Pub/Acceptor Sum | 7 | (1) ACD | |
| logP | -0.936 ± 0.842 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 263.25 Nws |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 83.9 ua 2 | (1) ACD | |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Boiling Point | 666.6 ± 55.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 112.17 ± 6.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 357.0 ± 31.5 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
| Code | Nqe Lus Tshaj Tawm Txog Hazard | Qhov chaw |
| H319 | Ua rau mob qhov muag loj | European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws |
| H302 | Ua phem yog nqos | European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws |
Cov Ntaub Ntawv Qhia Txog Kev Lag Luam: Public
| Regulatory Synonyms | ||
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno(3,4-f)indolizine-3,6,10(4H)-trione | - | Fabkis |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno[3,4-f]indolizine-3,6,10(4H)-trione | - | Fabkis |
| (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Danish, German |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizine-3,6,10(4H)-trion | - | Dutch |
| (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Danish, German |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trion | - | Dutch |
| (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 | - | Portuguese, Spanish |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-triona | - | Portuguese, Spanish |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trione | - | Italian |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trione | - | Italian |
| (S)-4-ethyl-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Swedish |
| (S)-4-ethyl-4-hydroxi-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Swedish |
| (S)-4-etyyli-4-hydroksi-7,8-dihydro-1H-pyrano(3,4-f)indolitsiini-3,6,10(4H)-trioni | - | Finnish |
| (S)-4-etyyli-4-hydroksi-7,8-dihydro-1H-pyrano[3,4-f]indolitsiini-3,6,10(4H)-trioni | - | Finnish |
Paub meej los ntawm Lub Tebchaws / Thoob Ntiaj Teb & Lwm Cov Npe
Harmonized Tariff Code: 293499 Lub Tebchaws / Cheeb Tsam Cov Ntaub Ntawv Muaj
Cov ntsiab lus ntawm European Union
EU Chij
EU Kev lis kev cai Code CN: 29349990
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