![L-ornithinamide, l-valyl-N5- (aminocarbonyl) -n- [4- (hydroxymethyl) fenyl]-(9ci, aci) H335, H319, H315, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![L-ornithinamide, L-valyl-N5- (aminocarbonyl) -n- [4- (hydroxymethyl) fenyl]-(9ci, aci) H335, H319, H315, H302 Uitgelichte afbeelding](https://cdn.globalso.com/nvchem/L-Ornithinamide.jpg)
L-ornithinamide, l-valyl-N5- (aminocarbonyl) -n- [4- (hydroxymethyl) fenyl]-(9ci, aci) H335, H319, H315, H302
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 379.45 | - |
| Kookpunt (voorspeld) | 715,0 ± 60,0 ° C | Press: 760 Torr |
| Dichtheid (voorspeld) | 1,243 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 13,75 ± 0,46 | Meest zure temperatuur: 25 ° C |
Canonical Smiles O = C (N) NCCCC (NC (= O) C (N) C (C) C) C (= O) NC1 = CC = C (C = C1) CO
Isomere glimlach [c @@ h] (nc ([c@h] (c (c) c) n) = o) (c (nc1 = cc = c (co) c = c1) = o) cccnc (n) = o
Inchi
Inchi = 1S/C18H29N5O4/C1-11 (2) 15 (19) 17 (26) 23-14 (4-3-9-21-18 (20) 27) 16 (25) 22-13-7-5-12 (10-24) 6-8-13/H5-8,11,14-15,24h, 3-4,9-10,19 H2,1-2H3, (H, 22,25) (H, 23,26) (H3,20,21,27)/T14-, 15-/M0/S1
Inchi sleutel
Veggtwzuzgzkhy-gjzgruslsa-n
4 andere namen voor deze stof
L-valyl-N5- (Aminocarbonyl)-N-[4- (Hydroxymethyl) fenyl] -l-ornithinamide (ACI); 1: PN: WO2023061224 Pagina: 34 Claimed Sequence; Valine-Citrulline-p-Aminobenzylcarbamaat; VC-PAB
| Eigenschappen beschikbaar |
| Biologisch |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
| Thermisch |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 1.0 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Chemisch
| Eigendom | Waarde | Voorwaarde | Bron |
| KOC | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
| KOC | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
| KOC | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
| KOC | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
| KOC | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
| KOC | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
| KOC | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
| KOC | 6,00 | pH 8; Temp: 25 ° C | (1) ACD |
| KOC | 13.2 | pH 9; Temp: 25 ° C | (1) ACD |
| KOC | 15.0 | pH 10; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| logd | -3.53 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | -3.46 | pH 2; Temp: 25 ° C | (1) ACD |
| logd | -3.45 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | -3.42 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | -3.20 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | -2.50 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | -1.57 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | -0.76 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | -0.42 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | -0.36 | pH 10; Temp: 25 ° C | (1) ACD |
| logp | -0.354 ± 0,602 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 1.6 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1000 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1000 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1000 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1000 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1000 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 220 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 26 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 4.2 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.9 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.6 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.6 g/l | Ongebufferde water pH 9,89; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 4.2 x 10-3 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.64 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.64 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.64 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.64 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 2.64 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,59 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,069 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 0,011 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 4,9 x 10-3 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4.3 x 10-3 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4.3 x 10-3 mol/l | Ongebufferde water pH 9,89; Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 379.45 | ||
| pka | 13,75 ± 0,46 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | 8,19 ± 0,33 | Meest basistemperatuur: 25 ° C | (1) ACD |
| Dampdruk | 1.86 x 10-21 TORR | Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Dikte
| Eigendom | Waarde | Voorwaarde | Bron |
| Dikte | 1,243 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 305,2 ± 3,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 12 | (1) ACD | |
| H ACCEPTORS | 9 | (1) ACD | |
| H Donoren | 8 | (1) ACD | |
| H Donor/Acceptor -som | 17 | (1) ACD | |
| logp | -0.354 ± 0,602 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 379.45 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 160 A2 | (1) ACD | |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Thermisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Kookpunt | 715,0 ± 60,0 ° C | Press: 760 Torr | (1) ACD |
| Enthalpie van verdamping | 109,72 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flitspunt | 386,2 ± 32,9 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1H NMR
13c NMR
| Code | Gevarenverklaring | Bron |
| H335 | Kan ademhalingsirritatie veroorzaken | European Chemical Agency (ECHA) Classification & Labeling Inventory - aangemelde classificatie en etikettering - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie & Labeling Inventaris - Gemelde classificatie en labeling - De meest ernstige meldingen |
| H319 | Veroorzaakt ernstige irritatie | European Chemical Agency (ECHA) Classification & Labeling Inventory - aangemelde classificatie en etikettering - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie & Labeling Inventaris - Gemelde classificatie en labeling - De meest ernstige meldingen |
| H315 | Veroorzaakt huidirritatie | European Chemical Agency (ECHA) Classification & Labeling Inventory - aangemelde classificatie en etikettering - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie & Labeling Inventaris - Gemelde classificatie en labeling - De meest ernstige meldingen |
| H302 | Schadelijk als ze worden ingeslikt | European Chemical Agency (ECHA) Classification & Labeling Inventory - aangemelde classificatie en etikettering - meest voorkomende meldingen, European Chemical Agency (ECHA) Classificatie & Labeling Inventaris - Gemelde classificatie en labeling - De meest ernstige meldingen |
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