![C41H39NO6 1-Pyrrolidincarboxylsäure, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidincarboxylsäure, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidincarboxylsäure, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9 CI, ACI)
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 641,75 | - |
| Kachpunkt (virausgesot) | 768,7±60,0 °C | Press: 760 Torr |
| Dicht (virausgesot) | 1,237 ± 0,06 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
| pKa (virausgesot) | 14,50 ± 0,40 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC =C(OC)C=C7
Isomeresch SMILES C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5-11-28,30-18-22-34(46- 2)23-19-30)48-26-31-24-32(43)25-42(31)40(44)47-27-39-37-14-8-6-12-35(37) 36-13-7-9-15-38(36)39/h3-23,31-32,39,43H,24-27H2,1-2H3/t31-,32+/m0/s1
InChI Schlëssel
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Aner Nimm fir dës Substanz
1-Pyrrolidincarboxylsäure, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethylester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S,4R)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-1-pyrrolidincarboxylat (ACI)
| Eegeschafte verfügbar |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
| Thermesch |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 1,00 x 106 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,00 x 106 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,00 x 106 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,00 x 106 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,00 x 106 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,00 x 106 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,00 x 106 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 7,70 x 105 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 10; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| log D | 8.29 | pH 1; Temperatur: 25 °C | (1) ACD |
| log D | 8.29 | pH 2; Temperatur: 25 °C | (1) ACD |
| log D | 8.29 | pH 3; Temperatur: 25 °C | (1) ACD |
| log D | 8.29 | pH 4; Temperatur: 25 °C | (1) ACD |
| log D | 8.29 | pH 5; Temperatur: 25 °C | (1) ACD |
| log D | 8.29 | pH 6; Temperatur: 25 °C | (1) ACD |
| log D | 8.29 | pH 7; Temperatur: 25 °C | (1) ACD |
| log D | 8.29 | pH 8; Temperatur: 25 °C | (1) ACD |
| log D | 8.29 | pH 9; Temperatur: 25 °C | (1) ACD |
| log D | 8.29 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 8,289 ± 0,729 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 4,7 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,7 x 10-6 g/L | Ongebuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 7,3 x 10-9 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,3 x 10-9 mol/l | Ongebuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 641,75 | ||
| pKa | 14,50 ± 0,40 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | -3,24±0,60 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
| Damp Drock | 7,42 x 10-25 Torr | Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,237 ± 0,06 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 518,4 ± 3,0 cm3/mol | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 12 | (1) ACD | |
| H Akzepter | 7 | (1) ACD | |
| H Donateuren | 1 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 8 | (1) ACD | |
| logP | 8,289 ± 0,729 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 641,75 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 77,5 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Kachpunkt | 768,7±60,0 °C | Press: 760 Torr | (1) ACD |
| Enthalpie vun der Verdampfung | 117,42±3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 418,7±32,9 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
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