![L-Ornithinamide, L-valyl-N5-(aminokarbonyl)-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-(aminokarbonyl)-N-[4-(hydroxymethyl) fenyl]- (9CI, ACI) H335, H319, H315, H302 Featured Image](https://cdn.globalso.com/nvchem/L-Ornithinamide.jpg)
L-Ornithinamide, L-valyl-N5-(aminokarbonyl)-N-[4-(hydroxymethyl) fenyl]- (9CI, ACI) H335, H319, H315, H302
| Key Physical Properties | Wearde | Betingst |
| Molekuul gewicht | 379.45 | - |
| Kookpunt (foarsein) | 715,0±60,0 °C | Druk: 760 Torr |
| Tichtheid (foarsein) | 1,243±0,06 g/cm3 | Temp: 20 °C;Druk: 760 Torr |
| pKa (foarsein) | 13,75±0,46 | Meast soere Temp: 25 °C |
Canonical SMILES O=C(N)NCCCC(NC(=O)C(N)C(C)C)C(=O)NC1=CC=C(C=C1)CO
Isomere SMILES [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 Oare nammen foar dizze stof
L-Valyl-N5-(aminokarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide (ACI);1: PN: WO2023061224 PAGE: 34 opeaske folchoarder;Valine-Citrulline-p- Aminobenzylcarbamate;Vc-PAB
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Tichtheid |
| Lipinski |
| Struktuer Related |
| Thermal |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.0 | pH 1;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 2;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 3;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 4;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 5;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 6;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 7;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 8;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 9;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 10;Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| 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 |
| Besit | Wearde | Betingst | Boarne |
| 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 |
| Mass Intrinsic Solubility | 1,6 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1000 g/L | pH 1;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1000 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1000 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1000 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1000 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 220 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 26 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,2 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1,9 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1,6 g/L | pH 10;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1,6 g/L | Unbuffered wetter pH 9,89;Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 4,2 x 10-3 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,64 mol/l | pH 1;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,64 mol/l | pH 2;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,64 mol/l | pH 3;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,64 mol/l | pH 4;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,64 mol/l | pH 5;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,59 mol/l | pH 6;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,069 mol/L | pH 7;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,011 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 4,9 x 10-3 mol/l | pH 9;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 4,3 x 10-3 mol/L | pH 10;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 4,3 x 10-3 mol/L | Unbuffered wetter pH 9,89;Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 379.45 | ||
| pKa | 13,75±0,46 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | 8,19±0,33 | Meast Basic Temp: 25 °C | (1) ACD |
| Dampdruk | 1,86 x 10-21 Torr | Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tichtheid
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,243±0,06 g/cm3 | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
| Molar Volume | 305,2±3,0 cm3/mol | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij draaibare obligaasjes | 12 | (1) ACD | |
| H Aksepteurs | 9 | (1) ACD | |
| H Donateurs | 8 | (1) ACD | |
| H Donor / Akseptor Sum | 17 | (1) ACD | |
| logP | -0.354±0.602 | Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 379.45 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 160 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Besit | Wearde | Betingst | Boarne |
| Kookpunt | 715,0±60,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpy fan ferdamping | 109,72±3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flash Point | 386,2±32,9 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
| Koade | Hazard Statement | Boarne |
| H335 | Kin respiratory irritation feroarsaakje | European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
| H319 | Feroarsaakje serieuze each irritatie | European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
| H315 | Feroarsaakje hûdirritaasje | European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
| H302 | Skealik by ynslikken | European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
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