![L-wornithinamid, l-valyl-n5- (aminocarbonyl) -n- [4- (hydroxymethyl) phenyl]-(9ci, aci) H335, H319, H315, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![L-wornithinamid, l-valyl-n5- (aminocarbonyl) -n- [4- (hydroxymethyl) phenyl]-(9CI, ACI) H335, H319, H315, H302 Fremhævet billede](https://cdn.globalso.com/nvchem/L-Ornithinamide.jpg)
L-wornithinamid, l-valyl-n5- (aminocarbonyl) -n- [4- (hydroxymethyl) phenyl]-(9ci, aci) H335, H319, H315, H302
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 379.45 | - |
| Kogepunkt (forudsagt) | 715,0 ± 60,0 ° C. | Tryk på: 760 Torr |
| Densitet (forudsagt) | 1,243 ± 0,06 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr |
| PKA (forudsagt) | 13,75 ± 0,46 | Mest sure temp: 25 ° C |
Kanoniske smil O = C (N) NCCCC (NC (= O) C (N) C (C) C) C (= O) NC1 = CC = C (C = C1) CO
Isomere smil [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 Key
Veggtwzuzgzkhy-gjzgruslsa-n
4 andre navne på dette stof
L-valyl-N5- (aminocarbonyl)-N-[4- (hydroxymethyl) phenyl] -L-jordnitinamid (ACI); 1: PN: WO2023061224 Side: 34 hævdede sekvens; Valine-Citrulline-p-Aminobenzylcarbamat; VC-PAB
| Tilgængelige egenskaber |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 1.0 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1.0 | pH 10; Temp: 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 | 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 |
| Ejendom | Værdi | Tilstand | Kilde |
| 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 |
| Masse iboende opløselighed | 1,6 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1000 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1000 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1000 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1000 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1000 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 220 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 26 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,2 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,9 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,6 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,6 g/l | Ubuffet vand pH 9,89; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 4,2 x 10-3 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,64 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,64 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,64 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,64 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,64 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 0,59 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 0,069 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 0,011 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 4,9 x 10-3 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 4,3 x 10-3 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 4,3 x 10-3 mol/l | Ubuffet vand pH 9,89; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 379.45 | ||
| PKA | 13,75 ± 0,46 | Mest sure temp: 25 ° C | (1) ACD |
| PKA | 8,19 ± 0,33 | Mest basale temp: 25 ° C | (1) ACD |
| Damptryk | 1,86 x 10-21 torr | Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Ejendom | Værdi | Tilstand | Kilde |
| Densitet | 1,243 ± 0,06 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
| Molvolumen | 305,2 ± 3,0 cm3/mol | Temp: 20 ° C; Tryk på: 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 | 12 | (1) ACD | |
| H acceptorer | 9 | (1) ACD | |
| H donorer | 8 | (1) ACD | |
| H donor/acceptor sum | 17 | (1) ACD | |
| Logp | -0,354 ± 0,602 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 379.45 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 160 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 | 715,0 ± 60,0 ° C. | Tryk på: 760 Torr | (1) ACD |
| Entalpi af fordampning | 109,72 ± 3,0 kJ/mol | Tryk på: 760 Torr | (1) ACD |
| Flammepunkt | 386,2 ± 32,9 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektre tilgængelige
1H NMR
13c NMR
| Kode | Fareopgørelse | Kilde |
| H335 | Kan forårsage åndedrætsirritation | European Chemical Agency (ECHA) Klassificering og mærkningsinventar - Meddelelse af klassificering og mærkning - De fleste almindelige meddelelser, European Chemical Agency (ECHA) Klassificering og mærkningsinventor |
| H319 | Forårsager alvorlig øjenirritation | European Chemical Agency (ECHA) Klassificering og mærkningsinventar - Meddelelse af klassificering og mærkning - De fleste almindelige meddelelser, European Chemical Agency (ECHA) Klassificering og mærkningsinventor |
| H315 | Forårsager hudirritation | European Chemical Agency (ECHA) Klassificering og mærkningsinventar - Meddelelse af klassificering og mærkning - De fleste almindelige meddelelser, European Chemical Agency (ECHA) Klassificering og mærkningsinventor |
| H302 | Skadelig, hvis den slugt | European Chemical Agency (ECHA) Klassificering og mærkningsinventar - Meddelelse af klassificering og mærkning - De fleste almindelige meddelelser, European Chemical Agency (ECHA) Klassificering og mærkningsinventor |
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