![C38H49NO7 1-Pyrrolidindodecansäure, 2-[[bis(4-methoxyphenyl)phenylmethylethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C38H49NO7 1- Pyrrolidindodecansäure, 2- [[bis(4-methoxyphenyl)phenylmethylethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI) Ausgewielt Bild](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid.jpg)
C38H49NO7 1-Pyrrolidindodecansäure, 2-[[bis(4-methoxyphenyl)phenylmethylethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)
| Schlësselphysikalesch Eegeschaften | Wäert | Zoustand |
| Molekulargewiicht | 631,80 | - |
| Kachpunkt (virausgesot) | 779,4±60,0 °C | Dréck: 760 Torr |
| Dicht (virausgesot) | 1,154±0,06 g/cm3 | Temperatur: 20 °C; Drock: 760 Torr |
| pKa (Virausbezunnen) | 4,78±0,10 | Säurege Temperatur: 25 °C |
Kanonesch Laachen O=C(O)CCCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4
Isomeresch SMILES C(OC[C@H]1N(C(CCCCCCCCCCC(O)=O)=O)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3=CC=C(OC)C=C3)C4=CC=CC=C4
InChI
InChI=1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-1 1-15-29,31-20-24-35(45-2)25-21-31)46-28-32-26-33(40)27-39(32) 36(41)16-12-7-5-3-4-6-8-13-17-37(42)43/h9-11,14-15,18-25,32- 33,40H,3-8,12-13,16-17,26-28H2,1-2H3,(H,42,43)/t32-,33+/m0/s1
InChI Schlëssel
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Aneren Numm fir dës Substanz
(2S,4R)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-1-pyrrolidindodecansäure (ACI)
| Verfügbar Immobilien |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Strukturbezunnen |
| Thermesch |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 2,46 x 105 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2,46 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2,42 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2,11 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 92400 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 14000 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1510 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 192 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 58,6 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 45,3 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 2,52 x 105 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 2,51 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 2,47 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 2,16 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 94500 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 14300 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 1550 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 196 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 59,9 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 46,3 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 7.40 | pH 1; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| logD | 7.40 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 7,39 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 7.33 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 6,97 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 6.15 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 5.19 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 4.29 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 3,77 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 3,66 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 7,397±0,598 | Temperatur: 25 °C | (1) ACD |
| Masse intrinsesch Léislechkeet | 1,3 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 1,3 x 10-4 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 1,3 x 10-4 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 1,3 x 10-4 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 1,5 x 10-4 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 3,5 x 10-4 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 2,3 x 10-3 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 0,021 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 0,17 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 0,55 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 0,69 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 1,3 x 10-3 g/L | Ongepuffert Waasser pH 5,73; Temperatur: 25 °C | (1) ACD |
| Molar intrinsesch Léislechkeet | 2,1 x 10⁻⁶ mol/L | Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 2,1 x 10⁻⁶ mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 2,1 x 10⁻⁶ mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 2,1 x 10⁻⁶ mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 2,4 x 10⁻⁶ mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 5,5 x 10⁻⁶ mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 3,6 x 10⁻⁶ mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 3,4 x 10⁻⁶ mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 2,7 x 10⁻⁴ mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 8,7 x 10⁻⁴ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molar Löslechkeet | 1,1 x 10⁻³ mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 2,1 x 10⁻⁶ mol/L | Ongepuffert Waasser pH 5,73; Temperatur: 25 °C | (1) ACD |
| Molekulargewiicht | 631,80 | ||
| pKa | 4,78±0,10 | Säurege Temperatur: 25 °C | (1) ACD |
| pKa | -2,31±0,60 | Basis Temperatur: 25 °C | (1) ACD |
| Dampdrock | 1,42 x 10⁻² Torr | Temperatur: 25 °C | (1) ACD |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,154±0,06 g/cm3 | Temperatur: 20 °C; Drock: 760 Torr | (1) ACD |
| Molare Volumen | 547,3±3,0 cm3/mol | Temperatur: 20 °C; Drock: 760 Torr | (1) ACD |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Bindungen | 20 | (1) ACD | |
| H-Akzeptoren | 8 | (1) ACD | |
| H Spender | 2 | (1) ACD | |
| H Donateur/Akzeptant Zomm | 10 | (1) ACD | |
| logP | 7,397±0,598 | Temperatur: 25 °C | (1) ACD |
| Molekulargewiicht | 631,80 |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturbezunnen
| Immobilie | Wäert | Zoustand | Quell |
| Polarfläche | 106 A2 | (1) ACD | |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Kachpunkt | 779,4±60,0 °C | Dréck: 760 Torr | (1) ACD |
| Enthalpie vun der Verdampfung | 118,97±3,0 kJ/mol | Dréck: 760 Torr | (1) ACD |
| Flammpunkt | 425,2±32,9 °C | (1) ACD |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H NMR
13C-NMR
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![C50H60N5O10P Cytidin, N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-5-methyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C50H60N5O10P-Cytidine-300x300.png)
