![C20H31NO5 HPTOIC ACID, 3- HYDROXY-5-METHYL-4 - [[(FENYLMETHOXY) CARBONYS] AMINO] -, 1.1-DIMETYLETHYL ESTER, [3R- (3R *, 4S * *, 5S *)] - (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptanoic Acid, 3- HYDROXY-5-METHYL-4 - [[((FENYLMETHOXY) AMINY] AMINO] -, 1. 1 (3R *, 4S * *, 5S *)] - (9CI) H301 Featured ôfbylding](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 HPTOIC ACID, 3- HYDROXY-5-METHYL-4 - [[(FENYLMETHOXY) CARBONYS] AMINO] -, 1.1-DIMETYLETHYL ESTER, [3R- (3R *, 4S * *, 5S *)] - (9CI) H301
| Kaai fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 365.46 | - |
| Siedend punt (foarsizze) | 504.1 ± 50.0 ° C | Parse: 760 Torr |
| Tichtheid (foarsizze) | 1.091 ± 0,06 G / CM3 | Temp: 20 ° C; Parse: 760 Torr |
| PKA (foarsizze) | 11.82 ± 0.46 | Meast Acidic Temp: 25 ° C |
Kanonyske glimkes o = c (occ = 1c = cc = cc = cc = cc (= o) oc (c) c) c (c) cc
Isomeric SMILES [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H](CC)C
Inchi
Inchi = 1s / c20h31no5 / c1-6-14 (2) 18 (16 (22) 12-17 (23) 26-20 (3,4) 5) 21-19 (24) 25-13-11-8-9-11-15 / H7-11-15 / H7-11-15 / H7-11.14,16,18,22, 6.22H, 6.22H, 6.22H, 6.22H, 6.22H, 6.22H, 6.1261 H3, (H, 21,24) / T14-, 16 +, 18- / M0 / S1
Inchi-kaai
Aztsbawjrolriq-Lescradosa-N
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Densheid |
| Lipinski |
| Struktuer relatearre |
| Thermal |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Bioconcentration Factor | 616 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 616 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 604 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 3450 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 3460 | pH 2; Temp: 25 ° C | (1) ACD |
| Koc | 3460 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 3460 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 3460 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 3460 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 3460 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 3460 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 3450 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 3390 | pH 10; Temp: 25 ° C | (1) ACD |
| Logd | 3.97 | pH 1; Temp: 25 ° C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Logd | 3.97 | pH 2; Temp: 25 ° C | (1) ACD |
| Logd | 3.97 | pH 3; Temp: 25 ° C | (1) ACD |
| Logd | 3.97 | pH 4; Temp: 25 ° C | (1) ACD |
| Logd | 3.97 | pH 5; Temp: 25 ° C | (1) ACD |
| Logd | 3.97 | pH 6; Temp: 25 ° C | (1) ACD |
| Logd | 3.97 | pH 7; Temp: 25 ° C | (1) ACD |
| Logd | 3.97 | pH 8; Temp: 25 ° C | (1) ACD |
| Logd | 3.97 | pH 9; Temp: 25 ° C | (1) ACD |
| Logd | 3,96 | pH 10; Temp: 25 ° C | (1) ACD |
| Logp | 3.974 ± 0.543 | Temp: 25 ° C | (1) ACD |
| Massa intrinsike oplosmiddel | 0,062 g / l | Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | pH 1; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | pH 2; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | pH 3; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | pH 4; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | pH 5; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | pH 6; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | pH 7; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | pH 8; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | pH 9; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | pH 10; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,062 g / l | Unbuffered water phel 6; Temp: 25 ° C | (1) ACD |
| Molêre yntrinsike oplosmiddel | 1,7 x 10-4 mol / l | Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,7 x 10-4 mol / l | pH 1; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,7 x 10-4 mol / l | pH 2; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,7 x 10-4 mol / l | pH 3; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,7 x 10-4 mol / l | pH 4; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,7 x 10-4 mol / l | pH 5; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,7 x 10-4 mol / l | pH 6; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,7 x 10-4 mol / l | pH 7; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,7 x 10-4 mol / l | pH 8; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,7 x 10-4 mol / l | pH 9; Temp: 25 ° C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Milarlabiliteit | 1,7 x 10-4 mol / l | pH 10; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 1,7 x 10-4 mol / l | Unbuffered water phel 6; Temp: 25 ° C | (1) ACD |
| Molekulêr gewicht | 365.46 | ||
| pka | 11.82 ± 0.46 | Meast Acidic Temp: 25 ° C | (1) ACD |
| pka | -1.56 ± 0,70 | Meast basic temp: 25 ° C | (1) ACD |
| Dampdruk | 5,56 x 10-11 torr | Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Densheid
| Besit | Wearde | Betingst | Boarne |
| Densheid | 1.091 ± 0,06 G / CM3 | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
| Molar volume | 334.7 ± 3.0 cm3 / Mol | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij rotatbere bonnen | 12 | (1) ACD | |
| H akseptearders | 6 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor / akseptearje SUM | 8 | (1) ACD | |
| Logp | 3.974 ± 0.543 | Temp: 25 ° C | (1) ACD |
| Molekulêr gewicht | 365.46 |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Polar oerflak | 84,9 a2 | (1) ACD | |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Thermal
| Besit | Wearde | Betingst | Boarne |
| Siedpunt | 504.1 ± 50.0 ° C | Parse: 760 Torr | (1) ACD |
| Enthalpy fan Vaporization | 81.44 ± 3.0 kj / mol | Parse: 760 Torr | (1) ACD |
| Flash Point | 258.6 ± 30,1 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra te krijen
1h nmr
13C NMR
| Koade | Gefaarferklearring | Boarne |
| H301 | Toxic as se swalke | European Chical Agency (Echa) Klassifikaasje en etikettering - Untfangende klassifikaasje en etikettering, European chealifications, Europyske ynventarisaasje - ynventarisaasje - notified klassifikaasje en etiketternijen en etiketternijen |
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