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

produk

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

Inpormasi Dasar:


Rincian produk

Tag produk

sipat fisik

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

Ngaran séjén sarta Identifiers

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
Konci InChI
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 ékspérimén

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 ékspérimén

Spéktra sadia
1H NMR
Massa

Pasipatan diprediksi

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)

Diprediksi Spectra

Spéktra sadia
1H NMR
13C NMR

Pernyataan Hazard GHS

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 pangaturan

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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