C10H12N2O5 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-aon, 2,3,3a,9a-tetrah ydro-3-hiodrocsa-2-(hiodrocsaimeitil)- 7-meitil-, (2R,3 R,3aS,9aR)- (9CI, ACI)
Uimhir Chláraithe CAS
22423-26-3
Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
Meáchan Móilíneach | 240.21 | - |
Leáphointe (Turgnamhach) | 218 °C | Tuaslagóir: Eatánól; Iseapropanol |
Fiuchphointe (Tuartha) | 452.0±55.0 °C | Brúigh: 760 Torr |
Dlús (Tuartha) | 1.88±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr |
pKa (Tuartha) | 12.56±0.60 | Teocht is Airde: 25 °C |
SMILES Canonical
O=C1N=C2OC3C(O)C(OC3N2C=C1C)CO
SMILES Isiméireacha
O[C@H]1[C@]2([C@](N3C(O2)= NC(=O)C(C)=C3)(O[C@@H]1CO)[H])[ H]
InchI
InChI= 1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5- 7,9,13-14H,3H2,1H3/t5-,6-,7+,9-/m1/s1
Eochair InChI
WLLOAUCNUMYOQI-JAGXHNFQSA-N
17 Ainmneacha Eile don tSubstaint seo
(2R,3 R,3aS,9aR)-2,3,3a,9a-Teitrihidrea-3-hiodrocsa-2-(hiodrocsaimeitil)-7-meitil-6H-furó[2′,3′:4,5]furó[3,2-a]pirimidin-6-aon (ACI);
6H-Furó[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-aon, 2,3,3a,9a-teitrihidre-3-hiodrocsa-2-(hiodrocsaimeitil)-7-meitil- (6CI, 7CI, 8CI); 6H-Fuar
[2′,3′:4,5]oxazolo[3,2-a]pirimidin-6-aon, 2,3,3a,9a-teitrihidr-3-hiodrocsa-2-(hiodrocsaimeitil)-7-meitil-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI);
11: PN: US20040014699 LEATHANACH: 18 éileamh DNA; 12: PN: US20040005565 LEATHANACH: 17- 22 éileamh DNA; 12: PN: US20040005570 LEATHANACH: 18 éileamh DNA; 12: PN: US20040006029 LEATHANACH: 21 éileamh DNA; 12: PN: US20040014051 LEATHANACH: 21 éileamh DNA; 1: PN: WO20050 06958 LEATHANACH: 59 éileamh DNA; 2,2′ -Ainhidriúil(1- β -D-arabinofuranosil)- 5-meitiluracil; 3: PN: WO2005007825 LEATHANACH: 59 éileamh DNA; 84: PN: US20040005707 LEATHANACH: 18 éileamh DNA; 9: PN: US20040014048 LEATHANACH: 19 éileamh DNA; 9: PN: US20040014049 LEATHANACH:19
DNA éilithe;O2,2′ -Ainhidrea-5-meitiliúirín; O2,2′ -Ainhidrea-5-meitiliúirín; TK 112690
Airíonna ar fáil
Teirmeach
Maoin | Luach | Coinníoll | Foinse |
Leáphointe | 240-242 °C | (1) CAS | |
Leáphointe | 218 °C | Tuaslagóir: Eatánól; Iseapropanol | (2) CAS |
Leáphointe | Féach Téacs Iomlán | (3) CAS | |
Leáphointe | Féach Téacs Iomlán | (4) CAS |
(1) Oliveira, Maralise P.; Iris Chumann Ceimiceach na Brasaíle, (2015), 26(4), 816-821, CAPlus
(2) Takatsuki, Ken-ichi; Núiclé-sídí, Núicléatídí & Aigéid Núicléacha, (2006), 25(7), 719-734, CAplus
(3) Manoharan, Muthiah; US20030088079, A1, 2003, CAplus
(4) Miraglia, Loren J.; WO2003048315, A2, 2003, CAplus
Spectra ar fáil
1 H NMR
13 C NMR
Hetero NMR
Aifreann
Airíonna ar fáil
Bitheolaíoch
Ceimiceach
Dlús
Lipinski
Struchtúr Gaolmhar
Teirmeach
Maoin | Luach | Coinníoll | Foinse |
Fachtóir Bithtiúchana | 1.0 | pH 1; Teocht: 25 °C | (1) ACD |
Fachtóir Bithtiúchana | 1.0 | pH 2; Teocht: 25 °C | (1) ACD |
Fachtóir Bithtiúchana | 1.0 | pH 3; Teocht: 25 °C | (1) ACD |
Fachtóir Bithtiúchana | 1.0 | pH 4; Teocht: 25 °C | (1) ACD |
Fachtóir Bithtiúchana | 1.0 | pH 5; Teocht: 25 °C | (1) ACD |
Fachtóir Bithtiúchana | 1.0 | pH 6; Teocht: 25 °C | (1) ACD |
Fachtóir Bithtiúchana | 1.0 | pH 7; Teocht: 25 °C | (1) ACD |
Fachtóir Bithtiúchana | 1.0 | pH 8; Teocht: 25 °C | (1) ACD |
Fachtóir Bithtiúchana | 1.0 | pH 9; Teocht: 25 °C | (1) ACD |
Fachtóir Bithtiúchana | 1.0 | pH 10; Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Maoin | Luach | Coinníoll | Foinse |
Cóc | 12.9 | pH 1; Teocht: 25 °C | (1) ACD |
Cóc | 12.9 | pH 2; Teocht: 25 °C | (1) ACD |
Cóc | 12.9 | pH 3; Teocht: 25 °C | (1) ACD |
Cóc | 12.9 | pH 4; Teocht: 25 °C | (1) ACD |
Cóc | 12.9 | pH 5; Teocht: 25 °C | (1) ACD |
Cóc | 12.9 | pH 6; Teocht: 25 °C | (1) ACD |
Cóc | 12.9 | pH 7; Teocht: 25 °C | (1) ACD |
Cóc | 12.9 | pH 8; Teocht: 25 °C | (1) ACD |
Cóc | 12.9 | pH 9; Teocht: 25 °C | (1) ACD |
Cóc | 12.9 | pH 10; Teocht: 25 °C | (1) ACD |
logD | -0.49 | pH 1; Teocht: 25 °C | (1) ACD |
logD | -0.49 | pH 2; Teocht: 25 °C | (1) ACD |
logD | -0.49 | pH 3; Teocht: 25 °C | (1) ACD |
logD | -0.49 | pH 4; Teocht: 25 °C | (1) ACD |
logD | -0.49 | pH 5; Teocht: 25 °C | (1) ACD |
logD | -0.49 | pH 6; Teocht: 25 °C | (1) ACD |
logD | -0.49 | pH 7; Teocht: 25 °C | (1) ACD |
logD | -0.49 | pH 8; Teocht: 25 °C | (1) ACD |
logD | -0.49 | pH 9; Teocht: 25 °C | (1) ACD |
logD | -0.49 | pH 10; Teocht: 25 °C | (1) ACD |
Maoin | Luach | Coinníoll | Foinse |
logP | -0.491±0.556 | Teocht: 25 °C | (1) ACD |
Tuaslagthacht Intreach Aifrinn | 3.1 g/L | Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | pH 1; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | pH 2; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | pH 3; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | pH 4; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | pH 5; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | pH 6; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | pH 7; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | pH 8; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | pH 9; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | pH 10; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Aifreann | 3.1 g/L | Uisce Neamh-mhaolaithe pH 6.94; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Intreach Molar | 0.013 mol/L | Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | pH 1; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | pH 2; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | pH 3; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | pH 4; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | pH 5; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | pH 6; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | pH 7; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | pH 8; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | pH 9; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | pH 10; Teocht: 25 °C | (1) ACD |
Tuaslagthacht Molar | 0.013 mol/L | Uisce Neamh-mhaolaithe pH 6.94; Teocht: 25 °C | (1) ACD |
Meáchan Móilíneach | 240.21 | ||
pKa | 12.56±0.60 | Teocht is Airde: 25 °C | (1) ACD |
pKa | -4.36±0.60 | Teocht is Bunúsaí: 25 °C | (1) ACD |
Brú Gal | 4.54 x 10-10 Torr | Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Maoin | Luach | Coinníoll | Foinse |
Dlús | 1.88±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
Toirt Molar | 127.5±7.0 cm3/mól | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Maoin | Luach | Coinníoll | Foinse |
Bannaí Rothlach Saor in Aisce | 3 | (1) ACD | |
H Glacadóirí | 7 | (1) ACD | |
H Deontóirí | 2 | (1) ACD | |
H Suim Deontóra/Ghlacadóir | 9 | (1) ACD | |
logP | -0.491±0.556 | Teocht: 25 °C | (1) ACD |
Meáchan Móilíneach | 240.21 |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Maoin | Luach | Foinse Coinníoll |
Achar Dromchla Polar | 91.6 A2 | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Maoin | Luach | Coinníoll | Foinse |
Fiuchphointe | 452.0±55.0 °C | Brúigh: 760 Torr | (1) ACD |
Eantalpacht Vaporization | 82.04 ± 6.0 kJ/mol | Brúigh: 760 Torr | (1) ACD |
Splancphointe | 227.2±31.5 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Speictream ar fáil ⁿ
1 H NMR
13 C NMR