![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy) carbonyl] amino]-, 1,1-dimethylethyl 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-[[(phenylmethoxy) carbonyl] amino]-, 1,1-dimethylethyl ester, [3r- (3r*, 4S*, 5S*)]-(9ci) H301 na itinampok na imahe](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy) carbonyl] amino]-, 1,1-dimethylethyl ester, [3r- (3r*, 4S*, 5S*)]-(9ci) H301
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 365.46 | - |
| Boiling point (hinulaang) | 504.1 ± 50.0 ° C. | Pindutin: 760 Torr |
| Density (hinulaang) | 1.091 ± 0.06 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr |
| pka (hinulaang) | 11.82 ± 0.46 | Karamihan sa acidic temp: 25 ° C. |
Canonical Smiles O = C (OCC = 1C = CC = CC1) NC (C (O) CC (= O) OC (C) (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) 25-13-15-10-8-7-9-11-15/H7-11,14,16,18,22H, 6,12-13H2,1-5 H3, (H, 21,24)/T14-, 16+, 18-/M0/S1
Inchi key
Aztsbawjrolriq-lescradya-n
| Magagamit ang mga pag -aari |
| Biological |
| Kemikal |
| Density |
| Lipinski |
| May kaugnayan sa istraktura |
| Thermal |
Biological
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| 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) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| 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 |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| 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 |
| Mass intrinsic solubility | 0.062 g/l | Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.062 g/l | Hindi nabuong tubig pH 6.99; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 1.7 x 10-4 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Molar solubility | 1.7 x 10-4 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.7 x 10-4 mol/l | Hindi nabuong tubig pH 6.99; Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 365.46 | ||
| PKA | 11.82 ± 0.46 | Karamihan sa acidic temp: 25 ° C. | (1) ACD |
| PKA | -1.56 ± 0.70 | Karamihan sa mga pangunahing temp: 25 ° C. | (1) ACD |
| Presyon ng singaw | 5.56 x 10-11 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 | 1.091 ± 0.06 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
| Dami ng molar | 334.7 ± 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 | 6 | (1) ACD | |
| H donor | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 8 | (1) ACD | |
| Logp | 3.974 ± 0.543 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 365.46 |
(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 | 84.9 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 | 504.1 ± 50.0 ° C. | Pindutin: 760 Torr | (1) ACD |
| Enthalpy ng singaw | 81.44 ± 3.0 kJ/mol | Pindutin: 760 Torr | (1) ACD |
| Flash point | 258.6 ± 30.1 ° 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 |
| H301 | Nakakalason 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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