![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) Hoton da aka Fito H301](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
| Mabuɗin Abubuwan Jiki | Daraja | Sharadi |
| Nauyin Kwayoyin Halitta | 365.46 | - |
| Wurin tafasa (An annabta) | 504.1± 50.0 °C | Latsa: 760 Torr |
| Girma (An annabta) | 1.091± 0.06 g/cm3 | Zazzabi: 20 ° C; Latsa: 760 Torr |
| pKa (An annabta) | 11.82± 0.46 | Mafi yawan zafin jiki: 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=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-LESCRADOSA-N
| Properties akwai |
| Halittu |
| Chemical |
| Yawan yawa |
| Lipinski |
| Tsarin Yanayi |
| Thermal |
Halittu
| Dukiya | Daraja | Sharadi | Source |
| Factor na Bioconcentration | 616 | pH da 1; Zazzabi: 25 ° C | (1) ACD |
| Factor na Bioconcentration | 617 | pH da 2; Zazzabi: 25 ° C | (1) ACD |
| Factor na Bioconcentration | 617 | pH da 3; Zazzabi: 25 ° C | (1) ACD |
| Factor na Bioconcentration | 617 | pH da 4; Zazzabi: 25 ° C | (1) ACD |
| Factor na Bioconcentration | 617 | pH da 5; Zazzabi: 25 ° C | (1) ACD |
| Factor na Bioconcentration | 617 | pH da 6; Zazzabi: 25 ° C | (1) ACD |
| Factor na Bioconcentration | 617 | pH da 7; Zazzabi: 25 ° C | (1) ACD |
| Factor na Bioconcentration | 617 | pH da 8; Zazzabi: 25 ° C | (1) ACD |
| Factor na Bioconcentration | 616 | pH da 9; Zazzabi: 25 ° C | (1) ACD |
| Factor na Bioconcentration | 604 | pH 10; Zazzabi: 25 ° C | (1) ACD |
(1) An ƙididdige ta ta amfani da Ci gaban Chemistry na Babba (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Dukiya | Daraja | Sharadi | Source |
| Koc | 3450 | pH da 1; Zazzabi: 25 ° C | (1) ACD |
| Koc | 3460 | pH da 2; Zazzabi: 25 ° C | (1) ACD |
| Koc | 3460 | pH da 3; Zazzabi: 25 ° C | (1) ACD |
| Koc | 3460 | pH da 4; Zazzabi: 25 ° C | (1) ACD |
| Koc | 3460 | pH da 5; Zazzabi: 25 ° C | (1) ACD |
| Koc | 3460 | pH da 6; Zazzabi: 25 ° C | (1) ACD |
| Koc | 3460 | pH da 7; Zazzabi: 25 ° C | (1) ACD |
| Koc | 3460 | pH da 8; Zazzabi: 25 ° C | (1) ACD |
| Koc | 3450 | pH da 9; Zazzabi: 25 ° C | (1) ACD |
| Koc | 3390 | pH 10; Zazzabi: 25 ° C | (1) ACD |
| logD | 3.97 | pH da 1; Zazzabi: 25 ° C | (1) ACD |
| Dukiya | Daraja | Sharadi | Source |
| logD | 3.97 | pH da 2; Zazzabi: 25 ° C | (1) ACD |
| logD | 3.97 | pH da 3; Zazzabi: 25 ° C | (1) ACD |
| logD | 3.97 | pH da 4; Zazzabi: 25 ° C | (1) ACD |
| logD | 3.97 | pH da 5; Zazzabi: 25 ° C | (1) ACD |
| logD | 3.97 | pH da 6; Zazzabi: 25 ° C | (1) ACD |
| logD | 3.97 | pH da 7; Zazzabi: 25 ° C | (1) ACD |
| logD | 3.97 | pH da 8; Zazzabi: 25 ° C | (1) ACD |
| logD | 3.97 | pH da 9; Zazzabi: 25 ° C | (1) ACD |
| logD | 3.96 | pH 10; Zazzabi: 25 ° C | (1) ACD |
| logP | 3.974± 0.543 | Zazzabi: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 0.062 g/L | Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH da 1; Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH da 2; Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH da 3; Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH da 4; Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH da 5; Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH da 6; Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH da 7; Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH da 8; Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH da 9; Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 10; Zazzabi: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g/L | Ruwan da ba a buƙata ba pH 6.99; Zazzabi: 25 ° C | (1) ACD |
| Solubility na Ciki na Molar | 1.7 x 10-4 mol/L | Zazzabi: 25 ° C | (1) ACD |
| Solubility na Molar | 1.7 x 10-4 mol/L | pH da 1; Zazzabi: 25 ° C | (1) ACD |
| Solubility na Molar | 1.7 x 10-4 mol/L | pH da 2; Zazzabi: 25 ° C | (1) ACD |
| Solubility na Molar | 1.7 x 10-4 mol/L | pH da 3; Zazzabi: 25 ° C | (1) ACD |
| Solubility na Molar | 1.7 x 10-4 mol/L | pH da 4; Zazzabi: 25 ° C | (1) ACD |
| Solubility na Molar | 1.7 x 10-4 mol/L | pH da 5; Zazzabi: 25 ° C | (1) ACD |
| Solubility na Molar | 1.7 x 10-4 mol/L | pH da 6; Zazzabi: 25 ° C | (1) ACD |
| Solubility na Molar | 1.7 x 10-4 mol/L | pH da 7; Zazzabi: 25 ° C | (1) ACD |
| Solubility na Molar | 1.7 x 10-4 mol/L | pH da 8; Zazzabi: 25 ° C | (1) ACD |
| Solubility na Molar | 1.7 x 10-4 mol/L | pH da 9; Zazzabi: 25 ° C | (1) ACD |
| Dukiya | Daraja | Sharadi | Source |
| Solubility na Molar | 1.7 x 10-4 mol/L | pH 10; Zazzabi: 25 ° C | (1) ACD |
| Solubility na Molar | 1.7 x 10-4 mol/L | Ruwan da ba a buƙata ba pH 6.99; Zazzabi: 25 ° C | (1) ACD |
| Nauyin Kwayoyin Halitta | 365.46 | ||
| pKa | 11.82± 0.46 | Mafi yawan zafin jiki: 25 ° C | (1) ACD |
| pKa | -1.56±0.70 | Mafi Asalin Zazzabi: 25 ° C | (1) ACD |
| Ruwan Ruwa | 5.56 x 10-11 Torr | Zazzabi: 25 ° C | (1) ACD |
(1) An ƙididdige ta ta amfani da Ci gaban Chemistry na Babba (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Yawan yawa
| Dukiya | Daraja | Sharadi | Source |
| Yawan yawa | 1.091± 0.06 g/cm3 | Zazzabi: 20 ° C; Latsa: 760 Torr | (1) ACD |
| Ƙarar Molar | 334.7± 3.0 cm3/mol | Zazzabi: 20 ° C; Latsa: 760 Torr | (1) ACD |
(1) An ƙididdige ta ta amfani da Ci gaban Chemistry na Babba (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Dukiya | Daraja | Sharadi | Source |
| Ƙimar Rarraba Kyauta | 12 | (1) ACD | |
| H Masu karɓa | 6 | (1) ACD | |
| H Masu Ba da taimako | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 8 | (1) ACD | |
| logP | 3.974± 0.543 | Zazzabi: 25 ° C | (1) ACD |
| Nauyin Kwayoyin Halitta | 365.46 |
(1) An ƙididdige ta ta amfani da Ci gaban Chemistry na Babba (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tsarin Yanayi
| Dukiya | Daraja | Sharadi | Source |
| Wuri Mai Girma | 84.9 A2 | (1) ACD | |
(1) An ƙididdige ta ta amfani da Ci gaban Chemistry na Babba (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Dukiya | Daraja | Sharadi | Source |
| Wurin Tafasa | 504.1± 50.0 °C | Latsa: 760 Torr | (1) ACD |
| Enthalpy na Vaporization | 81.44± 3.0 kJ/mol | Latsa: 760 Torr | (1) ACD |
| Wurin Flash | 258.6± 30.1 °C | (1) ACD |
(1) An ƙididdige ta ta amfani da Ci gaban Chemistry na Babba (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra akwai
1H NMR
13C NMR
| Lambar | Bayanin Hazard | Source |
| H301 | Mai guba idan an hadiye shi | Ƙididdiga & Lakabi na Ƙungiyar Turai (ECHA) Rarraba & Lakabi - Sanarwa Rabewa da Lakabi - sanarwar da aka fi sani, Rarraba Hukumar Kula da Sinadarai ta Turai (ECHA) Rarraba & Lakabin Lakabi - Faɗakarwa da lakabi - sanarwa mafi mahimmanci |
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