C13H13NO5 1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione, 4-ethyl-7,8-dihydro-4- hydroxy-, (4S)- (9CI, ACI) H319, H302

khoom

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 ntaub ntawv tseem ceeb:


Product Detail

Khoom cim npe

Lub cev muaj zog

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
Density (Tswv Ntuj) 1.50 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 11.20 ± 0.20 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

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

Kev sim khoom

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

Kev sim Spectra

Spectra muaj
1 H NMR
Pawg

Huab Cua Huab Cua

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)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR

GHS Hazard Statements

Code Nqe lus piav txog kev puas tsuaj 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 tswj hwm

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

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Fabkis
(S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyranno[3,4-f]indolizine-3,6,10(4H)-trione

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Fabkis
(S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion

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Danish, German
(S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano(3,4-f)indolizine-3,6,10(4H)-trion

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Dutch
(S)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion

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Danish, German
(S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trion

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Dutch
(S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione

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-
(S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano(3,4-f)indolizina-3,6,10(4H)-triona

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Portuguese, Spanish
(S)-4-etil-4-hidroxi-7,8-dihidro-1H-pirano[3,4-f]indolizina-3,6,10(4H)-triona

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Portuguese, Spanish
(S)-4-etil-4-idrossi-7,8-diidro-1H-pirano(3,4-f)indolizin-3,6,10(4H)-trione

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Italian
(S)-4-etil-4-idrossi-7,8-diidro-1H-pirano[3,4-f]indolizin-3,6,10(4H)-trione

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Italian
(S)-4-ethyl-4-hydroxi-7,8-dihydro-1H-pyrano(3,4-f)indolizin-3,6,10(4H)-trion

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Swedish

 

(S)-4-ethyl-4-hydroxi-7,8-dihydro-1H-pyrano[3,4-f]indolizin-3,6,10(4H)-trion

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Swedish
(S)-4-etyyli-4-hydroksi-7,8-dihydro-1H-pyrano(3,4-f)indolitsiini-3,6,10(4H)-trioni

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Finnish
(S)-4-etyyli-4-hydroksi-7,8-dihydro-1H-pyrano[3,4-f]indolitsiini-3,6,10(4H)-trioni

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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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