C30H29FN2O7 Úirídín, 5′-O-[bis(4-meatocsaifeinil)feinilmeitil]-2′-dé-ocsai-2′-fluar- (9CI, ACI)
Príomhairíonna Fisiceacha | Luach | Coinníoll |
Meáchan Móilíneach | 548.56 | - |
Pointe Leá (Turgnamhach) | 118-120°C | - |
Dlús (Tuartha) | 1.38±0.1 g/cm3 | Teocht: 20 °C; Brú: 760 Torr |
pKa (Tuartha) | 9.39±0.10 | Teocht is Aigéadaí: 25 °C |
AOIBHÍ Canónacha O=C1C=CN(C(=O)N1)C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O)C2F
Isiméireacha SMILES C(OC[C@H]1O[C@H]([C@H](F)[C@@H]1O)N2C(=O)NC(=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H29FN2O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7 -19,21-10-14-23(38-2)15-11-21)39-18-24-27(35)26(31)28(40-24)33
-17-16-25(34)32-29(33)36/h3-17,24,26-28,35H,18H2,1-2H3,(H,32,34,36)/t24-,26-,27-,28-/m1/s1
Eochair InChI
CSSFZSSZXOCCJB-YULOIDQLSA-N
1 Ainm Eile don tSubstaint seo
5′-O-[Bis(4-meatocsaifeinil)feinilmeitil]-2′-dé-ocsai-2′-fluairiúirídín (ACI)
Maoine atá ar fáil
Teirmeach
Teirmeach
Maoin | Luach | Coinníoll | Foinse |
Pointe Leá | 118-120°C | (1) CAS |
(1) Penjarla, Srishylam; Núicléasídí, Núicléatídí & Aigéid Núicléacha, (2018), 37(4), 232-247, CAplus
Speictrim atá ar fáil
1H NMR
13C NMR
Maoine atá ar fáil |
Bitheolaíoch |
Ceimiceach |
Dlús |
Lipinski |
Struchtúr Gaolmhar |
Bitheolaíoch
Maoin | Luach | Coinníoll | Foinse |
Fachtóir Bith-thiúchana | 3580 | pH 1; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 3580 | pH 2; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 3580 | pH 3; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 3580 | pH 4; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 3580 | pH 5; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 3580 | pH 6; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 3570 | pH 7; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 3430 | pH 8; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 2500 | pH 9; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 689 | pH 10; Teocht: 25 °C | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimiceach
Maoin | Luach | Coinníoll | Foinse |
Koc | 12200 | pH 1; Teocht: 25 °C | (1) ACD |
Koc | 12200 | pH 2; Teocht: 25 °C | (1) ACD |
Koc | 12200 | pH 3; Teocht: 25 °C | (1) ACD |
Koc | 12200 | pH 4; Teocht: 25 °C | (1) ACD |
Koc | 12200 | pH 5; Teocht: 25 °C | (1) ACD |
Koc | 12200 | pH 6; Teocht: 25 °C | (1) ACD |
Koc | 12100 | pH 7; Teocht: 25 °C | (1) ACD |
Koc | 11700 | pH 8; Teocht: 25 °C | (1) ACD |
Koc | 8480 | pH 9; Teocht: 25 °C | (1) ACD |
Koc | 2340 | pH 10; Teocht: 25 °C | (1) ACD |
logD | 4.98 | pH 1; Teocht: 25 °C | (1) ACD |
logD | 4.98 | pH 2; Teocht: 25 °C | (1) ACD |
logD | 4.98 | pH 3; Teocht: 25 °C | (1) ACD |
logD | 4.98 | pH 4; Teocht: 25 °C | (1) ACD |
logD | 4.98 | pH 5; Teocht: 25 °C | (1) ACD |
logD | 4.98 | pH 6; Teocht: 25 °C | (1) ACD |
logD | 4.98 | pH 7; Teocht: 25 °C | (1) ACD |
logD | 4.96 | pH 8; Teocht: 25 °C | (1) ACD |
logD | 4.82 | pH 9; Teocht: 25 °C | (1) ACD |
logD | 4.26 | pH 10; Teocht: 25 °C | (1) ACD |
logP | 4.979±0.563 | Teocht: 25 °C | (1) ACD |
Intuaslagthacht Intreach Mais | 9.9 x 10-5 g/L | Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 9.9 x 10-5 g/L | pH 1; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 9.9 x 10-5 g/L | pH 2; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 9.9 x 10-5 g/L | pH 3; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 9.9 x 10-5 g/L | pH 4; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 9.9 x 10-5 g/L | pH 5; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 9.9 x 10-5 g/L | pH 6; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 9.9 x 10-5 g/L | pH 7; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 9.9 x 10-5 g/L | pH 8; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 1.4 x 10-4 g/L | pH 9; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.0 x 10-4 g/L | pH 10; Teocht: 25 °C | (1) ACD |
Maoin | Luach | Coinníoll | Foinse |
Intuaslagthacht Mais | 9.9 x 10-5 g/L | Uisce Gan Maolán pH 7.00; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Intreach Mhólar | 1.8 x 10-7 móil/L | Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.8 x 10-7 móil/L | pH 1; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.8 x 10-7 móil/L | pH 2; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.8 x 10-7 móil/L | pH 3; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.8 x 10-7 móil/L | pH 4; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.8 x 10-7 móil/L | pH 5; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.8 x 10-7 móil/L | pH 6; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.8 x 10-7 móil/L | pH 7; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.8 x 10-7 móil/L | pH 8; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 2.5 x 10-7 móil/L | pH 9; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 9.2 x 10-7 móil/L | pH 10; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.8 x 10-7 móil/L | Uisce Gan Maolán pH 7.00; Teocht: 25 °C | (1) ACD |
Meáchan Móilíneach | 548.56 | ||
pKa | 9.39±0.10 | Teocht is Aigéadaí: 25 °C | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dlús
Maoin | Luach | Coinníoll | Foinse |
Dlús | 1.38±0.1 g/cm3 | Teocht: 20 °C; Brú: 760 Torr | (1) ACD |
Toirt Mhólach | 395.8±5.0 cm3/mol | Teocht: 20 °C; Brú: 760 Torr | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
Maoin | Luach | Coinníoll | Foinse |
Bannaí Rothlach Saor in Aisce | 10 | (1) ACD | |
Glacadóirí H | 9 | (1) ACD | |
Deontóirí H | 2 | (1) ACD | |
Suim an Deontóra/Glacadóra H | 11 | (1) ACD | |
logP | 4.979±0.563 | Teocht: 25 °C | (1) ACD |
Meáchan Móilíneach | 548.56 |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struchtúr Gaolmhar
Maoin | Luach | Coinníoll | Foinse |
Achar Dromchla Polach | 107 A2 | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Speictrim atá ar fáil
1H NMR
13C NMR