![C13H13NO5 1H-Pyrano [3,4-F] Indolizine-3,6,10 (4H) -Troxy, 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) -Troxy, 4-Ethyl-7,8-Dihydro-4- Hydroxy-, (4S)-(9CI, ACI) H319, H302 Itinatampok na Larawan](https://cdn.globalso.com/nvchem/C13H13NO5-1H-Pyrano.jpg)
C13H13NO5 1H-Pyrano [3,4-F] Indolizine-3,6,10 (4H) -Troxy, 4-ethyl-7,8-dihydro-4- hydroxy-, (4S)-(9CI, ACI) H319, H302
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 263.25 | - |
| Natutunaw na punto (eksperimentong) | 177.1-178.3 ° C. | - |
| Boiling point (hinulaang) | 666.6 ± 55.0 ° C. | Pindutin: 760 Torr |
| Density (hinulaang) | 1.50 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr |
| pka (hinulaang) | 11.20 ± 0.20 | Karamihan sa acidic temp: 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 iba pang mga pangalan para sa sangkap na ito
. 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-trione; (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10 (4H)-trione
| Magagamit ang mga pag -aari |
| Optical at pagkalat |
| Thermal |
Optical at pagkalat
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Optical rotatory power | +120.6 deg | C: 0.62 g/100ml; Solvent: Chloroform | (1) IC |
| Optical rotatory power | +120.57 deg | C: 0.62 g/100ml; Solvent: Chloroform; Temp: 20 ° C. | (2) IC |
| Optical rotatory power | +119.57 deg | C: 1.0 g/100ml; Solvent: Chloroform; λ: 589.3 nm; Temp: 25 ° C. | (3) Cas |
| Optical rotatory power | +119.57 degree · ml/g · dm | C: 1.0 g/100ml; Solvent: Chloroform; λ: sodium d line; Temp: 25 ° C. | (4) Cas |
| Optical rotatory power | +117.6 deg | C: 0.56 g/100ml; Solvent: Chloroform; Temp: 23 ° C. | (5) IC |
| Optical rotatory power | +116.14 degree · ml/g · dm | C: 1.0 g/100ml; Solvent: Chloroform; λ: sodium d line; Temp: 26 ° C. | (4) Cas |
| Optical rotatory power | +96 deg | C: 0.40 g/100ml; Temp: 21 ° C. | (6) IC |
| Optical rotatory power | +77.8 deg | C: 0.62 g/100ml; Solvent: Chloroform; λ: 589.3 nm; Temp: 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.; Journal of Organic Chemistry, (1997), 62 (19), 6588-6597, Caplus
(4) Watanabe, Tatsuya; Chemistry - Isang Asian Journal, (2013), 8 (3), 630-638, Caplus
(5) Ejima, Akio; Journal of the Chemical Society, Perkin Transaksyon 1: Organic at Bio-Organic Chemistry (1972-1999), (1990) (1), 27-31, Caplus
(6) Wani, Mansukh C.; Journal of Medicinal Chemistry, (1987), 30 (12), 2317-19, Caplus
(7) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93 (10), 2094-2099, Caplus
Thermal
| Ari -arian | Halaga | Kundisyon | Pinagmulan | |
| Natutunaw na punto | 183-185 ° C (Decomp) | (1) Cas | ||
| Natutunaw na punto | 177.1-178.3 ° C. | (2) Cas | ||
| Natutunaw na punto | 176-177 ° C (Decomp) | (3) IC | ||
| Natutunaw na punto | 169-170 ° C. | Solvent: | Ethyl acetate | (4) IC |
(1) Kuang, Yun-Yan; Helvetica Chimica Acta, (2010), 93 (10), 2094-2099, Caplus
(2) Henegar, Kevin E.; Journal of Organic Chemistry, (1997), 62 (19), 6588-6597, Caplus
(3) Ejima, Akio; Journal of the Chemical Society, Perkin Transaksyon 1: Organic at Bio-Organic Chemistry (1972-1999), (1990) (1), 27-31, Caplus
(4) Wani, Mansukh C.; Journal of Medicinal Chemistry, (1987), 30 (12), 2317-19, Caplus
Magagamit ang spectra
1h nmr
Mass
| Magagamit ang mga pag -aari |
| Biological |
| Kemikal |
| Density |
| Lipinski |
| May kaugnayan sa istraktura |
| Thermal |
Biological
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 1.0 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 10; Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| KOC | 7.37 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 7.37 | Ph 2; Temp: 25 ° C. | (1) ACD |
| KOC | 7.37 | Ph 3; Temp: 25 ° C. | (1) ACD |
| KOC | 7.37 | Ph 4; Temp: 25 ° C. | (1) ACD |
| KOC | 7.37 | Ph 5; Temp: 25 ° C. | (1) ACD |
| KOC | 7.37 | Ph 6; Temp: 25 ° C. | (1) ACD |
| KOC | 7.37 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| KOC | 7.37 | Ph 8; Temp: 25 ° C. | (1) ACD |
| KOC | 7.33 | Ph 9; Temp: 25 ° C. | (1) ACD |
| KOC | 6.94 | Ph 10; Temp: 25 ° C. | (1) ACD |
| logd | -0.94 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | -0.94 | Ph 2; Temp: 25 ° C. | (1) ACD |
| logd | -0.94 | Ph 3; Temp: 25 ° C. | (1) ACD |
| logd | -0.94 | Ph 4; Temp: 25 ° C. | (1) ACD |
| logd | -0.94 | Ph 5; Temp: 25 ° C. | (1) ACD |
| logd | -0.94 | Ph 6; Temp: 25 ° C. | (1) ACD |
| logd | -0.94 | Ph 7; Temp: 25 ° C. | (1) ACD |
| logd | -0.94 | Ph 8; Temp: 25 ° C. | (1) ACD |
| logd | -0.94 | Ph 9; Temp: 25 ° C. | (1) ACD |
| logd | -0.96 | Ph 10; Temp: 25 ° C. | (1) ACD |
| Logp | -0.936 ± 0.842 | Temp: 25 ° C. | (1) ACD |
| Mass intrinsic solubility | 371 g/l | Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 371 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 371 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 371 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 371 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 371 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 371 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 371 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 371 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 371 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 392 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 371 g/l | Hindi nabuong tubig pH 5.53; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 1.41 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.41 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.41 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.41 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.41 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.41 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan | |
| Molar solubility | 1.41 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD | |
| Molar solubility | 1.41 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD | |
| Molar solubility | 1.41 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD | |
| Molar solubility | 1.41 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD | |
| Molar solubility | 1.49 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD | |
| Molar solubility | 1.41 mol/l | Hindi nabuong tubig pH 5.53; Temp: 25 ° C. | (1) ACD | |
| Molekular na timbang | 263.25 | |||
| PKA | 11.20 ± 0.20 | Karamihan sa acidic temp: 25 ° C. | (1) ACD | |
| PKA | -2.24 ± 0.40 | Karamihan sa mga pangunahing temp: 25 ° C. | (1) ACD | |
| Presyon ng singaw | 1.29 x 10-20 | Torr | Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Density
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Density | 1.50 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
| Dami ng molar | 174.8 ± 5.0 cm3/mol | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Malayang rotatable bond | 2 | (1) ACD | |
| H Mga Tanggap | 6 | (1) ACD | |
| H donor | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 7 | (1) ACD | |
| Logp | -0.936 ± 0.842 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 263.25 |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
May kaugnayan sa istraktura
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Polar Surface Area | 83.9 A2 | (1) ACD | |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Thermal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Boiling point | 666.6 ± 55.0 ° C. | Pindutin: 760 Torr | (1) ACD |
| Enthalpy ng singaw | 112.17 ± 6.0 kJ/mol | Pindutin: 760 Torr | (1) ACD |
| Flash point | 357.0 ± 31.5 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Magagamit ang spectra
1h nmr
13c nmr
| Code | Pahayag ng peligro | Pinagmulan |
| H319 | Sanhi ng malubhang pangangati sa mata | European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -label - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Karaniwang Mga Abiso, European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -iimbak - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Malubhang Abiso |
| H302 | Nakakapinsala kung nilamon | European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -label - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Karaniwang Mga Abiso, European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -iimbak - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Malubhang Abiso |
Kumpidensyal na impormasyon sa negosyo: publiko
| Mga kasingkahulugan ng regulasyon | ||
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno(3,4-f)indolizine-3,6,10(4H)-trione | - | Pranses |
| (S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno[3,4-f]indolizine-3,6,10(4H)-trione | - | Pranses |
| (S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Danish, Aleman |
| (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, Aleman |
| (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 | - | Portuges, Espanyol |
| (S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-triona | - | Portuges, Espanyol |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trione | - | Italyano |
| (S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trione | - | Italyano |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion | - | Suweko |
| (S)-4-etyl-4-hydroxi-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion | - | Suweko |
| (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 |
Mga detalye ng bansa/internasyonal at iba pang mga listahan
Harmonized Tariff Code: 293499 magagamit ang impormasyon sa bansa/rehiyon
Buod ng European Union
Mga watawat ng EU
EU Customs Code CN: 29349990
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