C20H21NO4 1-pyrrolidincarboxylsyre, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethylester, (2S,4R)- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 339,39 | - |
| Kogepunkt (forudsagt) | 549,8±40,0 °C | Tryk: 760 Torr |
| Densitet (forudsagt) | 1,318 ± 0,06 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr |
| pKa (forudsagt) | 14,53±0,40 | Mest sure temperatur: 25 °C |
Kanoniske SMIL O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomere SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H2/t13-,14+/m0/s1
InChI-nøgle
SCXXARDQPGZAJU-UONOGXRCSA-N
3 andre navne for dette stof
1-Pyrrolidincarboxylsyre, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethylester, (2S-trans)- (ZCI); 9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidincarboxylat (ACI); (3R,5S)-N-Fmoc-3-hydroxypyrrolidin-5-methanol
| Tilgængelige ejendomme |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 49,6 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 49,6 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 49,6 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 49,6 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 49,6 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 49,6 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 49,6 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 49,6 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 49,6 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 49,6 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 569 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 569 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 569 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 569 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 569 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 569 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 569 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 569 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 569 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 569 | pH 10; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 2,53 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 2,53 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 2,53 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 2,53 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 2,53 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 2,53 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 2,53 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 2,53 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 2,53 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 2,53 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 2,534±0,636 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 0,078 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,078 g/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 2,3 x 10⁻⁴ mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10⁻⁴ mol/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 339,39 | ||
| pKa | 14,53±0,40 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | -3,10±0,60 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
| Damptryk | 6,35 x 10-13 Torr | Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,318 ± 0,06 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 257,3±3,0 cm3/mol | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 6 | (1) ACD | |
| H-acceptorer | 5 | (1) ACD | |
| H-donorer | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 7 | (1) ACD | |
| logP | 2,534±0,636 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 339,39 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 70,0 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Kogepunkt | 549,8±40,0 °C | Tryk: 760 Torr | (1) ACD |
| Fordampningens entalpi | 87,32 ± 3,0 kJ/mol | Tryk: 760 Torr | (1) ACD |
| Flammepunkt | 286,3±27,3 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tilgængelige spektre
1H-NMR
13C NMR
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