![L-Ornithinamide, 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-Ornithinamide, L-Valyl-N5- (Aminocarbonyl) -N- [4- (Hydroxymethyl) Phenyl]-(9ci, ACI) H335, H319, H315, H302 Itinatampok na Larawan](https://cdn.globalso.com/nvchem/L-Ornithinamide.jpg)
L-Ornithinamide, L-Valyl-N5- (Aminocarbonyl) -N- [4- (Hydroxymethyl) Phenyl]-(9CI, ACI) H335, H319, H315, H302
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 379.45 | - |
| Boiling point (hinulaang) | 715.0 ± 60.0 ° C. | Pindutin: 760 Torr |
| Density (hinulaang) | 1.243 ± 0.06 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr |
| pka (hinulaang) | 13.75 ± 0.46 | Karamihan sa acidic temp: 25 ° C. |
Canonical Smiles O = C (n) NCCCC (NC (= O) C (N) C (C) C) C (= O) NC1 = CC = C (C = C1) CO
Isomeric 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 Iba pang mga pangalan para sa sangkap na ito
L-valyl-N5- (Aminocarbonyl)-N-[4- (hydroxymethyl) phenyl] -l-ornithinamide (ACI); 1: PN: WO2023061224 Pahina: 34 Inaangkin na pagkakasunud -sunod; Boras-citrulline-p-Aminobenzylcarbamate; VC-Pab
| Magagamit ang mga pag -aari |
| Biological |
| Kemikal |
| Density |
| Lipinski |
| May kaugnayan sa istraktura |
| Thermal |
Biological
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 1.0 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.0 | Ph 10; Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| 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 |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| 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 |
| Solubility ng Mass | 1000 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1000 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1000 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1000 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1000 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 220 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 26 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 4.2 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.9 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.6 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.6 g/l | Hindi nabuong tubig pH 9.89; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 4.2 x 10-3 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.64 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.64 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.64 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.64 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.64 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 0.59 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 0.069 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 0.011 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Molar solubility | 4.9 x 10-3 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 4.3 x 10-3 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 4.3 x 10-3 mol/l | Hindi nabuong tubig pH 9.89; Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 379.45 | ||
| PKA | 13.75 ± 0.46 | Karamihan sa acidic temp: 25 ° C. | (1) ACD |
| PKA | 8.19 ± 0.33 | Karamihan sa mga pangunahing temp: 25 ° C. | (1) ACD |
| Presyon ng singaw | 1.86 x 10-21 Torr | Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Density
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Density | 1.243 ± 0.06 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
| Dami ng molar | 305.2 ± 3.0 cm3/mol | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Malayang rotatable bond | 12 | (1) ACD | |
| H Mga Tanggap | 9 | (1) ACD | |
| H donor | 8 | (1) ACD | |
| H Donor/Acceptor Sum | 17 | (1) ACD | |
| Logp | -0.354 ± 0.602 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 379.45 |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
May kaugnayan sa istraktura
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Polar Surface Area | 160 A2 | (1) ACD | |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Thermal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Boiling point | 715.0 ± 60.0 ° C. | Pindutin: 760 Torr | (1) ACD |
| Enthalpy ng singaw | 109.72 ± 3.0 kJ/mol | Pindutin: 760 Torr | (1) ACD |
| Flash point | 386.2 ± 32.9 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Magagamit ang spectra
1h nmr
13c nmr
| Code | Pahayag ng peligro | Pinagmulan |
| H335 | Maaaring maging sanhi ng pangangati sa paghinga | European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -label - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Karaniwang Mga Abiso, European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -iimbak - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Malubhang Abiso |
| H319 | Sanhi ng malubhang pangangati sa mata | European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -label - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Karaniwang Mga Abiso, European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -iimbak - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Malubhang Abiso |
| H315 | Nagiging sanhi ng pangangati ng balat | European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -label - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Karaniwang Mga Abiso, European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -iimbak - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Malubhang Abiso |
| H302 | Nakakapinsala kung nilamon | European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -label - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Karaniwang Mga Abiso, European Chemical Agency (ECHA) Pag -uuri at Pag -label ng Pag -iimbak - Nabatid na Pag -uuri at Pag -label - Karamihan sa Mga Malubhang Abiso |
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