![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 Gipili nga Hulagway](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
| Pangunang Pisikal nga mga Kinaiya | Bili | kahimtang |
| Molekular nga Timbang | 365.46 | - |
| Boiling Point (Gitagna) | 504.1±50.0 °C | Press: 760 Torr |
| Densidad (Gitagna) | 1.091±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Gitagna) | 11.82±0.46 | Labing Acid nga 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
Yawe sa InChI
AZTSBAWJROLRIQ-LESCRADOSA-N
| Mga kabtangan nga magamit |
| Biyolohikal |
| Kemikal |
| Densidad |
| Lipinski |
| May Kalabutan sa Istruktura |
| Thermal |
Biyolohikal
| Property | Bili | kahimtang | Tinubdan |
| Bioconcentration Factor | 616 | pH 1; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 2; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 3; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 4; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 5; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 6; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 7; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 617 | pH 8; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 616 | pH 9; Temperatura: 25 °C | (1) ACD |
| Bioconcentration Factor | 604 | pH 10; Temperatura: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Property | Bili | kahimtang | Tinubdan |
| Si Koc | 3450 | pH 1; Temperatura: 25 °C | (1) ACD |
| Si Koc | 3460 | pH 2; Temperatura: 25 °C | (1) ACD |
| Si Koc | 3460 | pH 3; Temperatura: 25 °C | (1) ACD |
| Si Koc | 3460 | pH 4; Temperatura: 25 °C | (1) ACD |
| Si Koc | 3460 | pH 5; Temperatura: 25 °C | (1) ACD |
| Si Koc | 3460 | pH 6; Temperatura: 25 °C | (1) ACD |
| Si Koc | 3460 | pH 7; Temperatura: 25 °C | (1) ACD |
| Si Koc | 3460 | pH 8; Temperatura: 25 °C | (1) ACD |
| Si Koc | 3450 | pH 9; Temperatura: 25 °C | (1) ACD |
| Si Koc | 3390 | pH 10; Temperatura: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| logD | 3.97 | pH 2; Temperatura: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Temperatura: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Temperatura: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Temperatura: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Temperatura: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Temperatura: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Temperatura: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Temperatura: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Temperatura: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Temperatura: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0.062 g/L | Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 1; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 2; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 3; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 4; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 5; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 6; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 7; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 8; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 9; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | pH 10; Temperatura: 25 °C | (1) ACD |
| Mass Solubility | 0.062 g/L | Walay Buffered nga Tubig pH 6.99; Temperatura: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.7 x 10-4 mol/L | Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | pH 1; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | pH 2; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | pH 3; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | pH 4; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | pH 5; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | pH 6; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | pH 7; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | pH 8; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | pH 9; Temperatura: 25 °C | (1) ACD |
| Property | Bili | kahimtang | Tinubdan |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | pH 10; Temperatura: 25 °C | (1) ACD |
| Pagkamatunaw sa Molar | 1.7 x 10-4 mol/L | Walay Buffered nga Tubig pH 6.99; Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 365.46 | ||
| pKa | 11.82±0.46 | Labing Acid nga Temp: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | Labing sukaranan nga Temp: 25 °C | (1) ACD |
| Presyon sa singaw | 5.56 x 10-11 Torr | Temperatura: 25 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Densidad
| Property | Bili | kahimtang | Tinubdan |
| Densidad | 1.091±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Volume sa Molar | 334.7±3.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Bili | kahimtang | Tinubdan |
| Libre nga Rotatable Bonds | 12 | (1) ACD | |
| H Mga tigdawat | 6 | (1) ACD | |
| H Mga Donor | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 8 | (1) ACD | |
| logP | 3.974±0.543 | Temperatura: 25 °C | (1) ACD |
| Molekular nga Timbang | 365.46 |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
May Kalabutan sa Istruktura
| Property | Bili | kahimtang | Tinubdan |
| Polar Surface Area | 84.9 A2 | (1) ACD | |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Property | Bili | kahimtang | Tinubdan |
| Nagbukal nga Punto | 504.1±50.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 81.44±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 258.6±30.1 °C | (1) ACD |
(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Magamit ang spectra
1H NMR
13C NMR
| Kodigo | Pahayag sa Hazard | Tinubdan |
| H301 | Toxic kon matulon | European Chemical Agency (ECHA) Classification & Labeling Inventory - Gipahibalo nga klasipikasyon ug labeling - labing kasagaran nga mga pahibalo, European Chemical Agency (ECHA) Classification & Labeling Inventory - Gipahibalo nga klasipikasyon ug pag-label - labing seryoso nga mga pahibalo |
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