![C20H31NO5 Asid eptanoik, 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 Asid eptanoik, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Imaj Prezantasyon](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Asid eptanoik, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Pwopriyete fizik kle | Valè | Kondisyon |
| Pwa molekilè | 365.46 | - |
| Pwen bouyi (Prevwa) | 504.1±50.0 °C | Press: 760 Torr |
| Dansite (Prevwa) | 1.091±0.06 g/cm3 | Tanperati: 20 °C;Press: 760 Torr |
| pKa (Prevwa) | 11.82±0.46 | Tanperati ki pi asid: 25 °C |
Canonical SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Souri izomerik [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 kle
AZTSBAWJROLRIQ-LESCRADOSA-N
| Pwopriyete ki disponib |
| Byolojik |
| Chimik |
| Dansite |
| Lipinski |
| Estrikti ki gen rapò |
| Tèmik |
Byolojik
| Pwopriyete | Valè | Kondisyon | Sous |
| Faktè byokonsantrasyon | 616 | pH 1;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 617 | pH 2;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 617 | pH 3;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 617 | pH 4;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 617 | pH 5;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 617 | pH 6;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 617 | pH 7;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 617 | pH 8;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 616 | pH 9;Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 604 | pH 10;Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chimik
| Pwopriyete | Valè | Kondisyon | Sous |
| Koc | 3450 | pH 1;Tanperati: 25 °C | (1) ACD |
| Koc | 3460 | pH 2;Tanperati: 25 °C | (1) ACD |
| Koc | 3460 | pH 3;Tanperati: 25 °C | (1) ACD |
| Koc | 3460 | pH 4;Tanperati: 25 °C | (1) ACD |
| Koc | 3460 | pH 5;Tanperati: 25 °C | (1) ACD |
| Koc | 3460 | pH 6;Tanperati: 25 °C | (1) ACD |
| Koc | 3460 | pH 7;Tanperati: 25 °C | (1) ACD |
| Koc | 3460 | pH 8;Tanperati: 25 °C | (1) ACD |
| Koc | 3450 | pH 9;Tanperati: 25 °C | (1) ACD |
| Koc | 3390 | pH 10;Tanperati: 25 °C | (1) ACD |
| logD | 3.97 | pH 1;Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| logD | 3.97 | pH 2;Tanperati: 25 °C | (1) ACD |
| logD | 3.97 | pH 3;Tanperati: 25 °C | (1) ACD |
| logD | 3.97 | pH 4;Tanperati: 25 °C | (1) ACD |
| logD | 3.97 | pH 5;Tanperati: 25 °C | (1) ACD |
| logD | 3.97 | pH 6;Tanperati: 25 °C | (1) ACD |
| logD | 3.97 | pH 7;Tanperati: 25 °C | (1) ACD |
| logD | 3.97 | pH 8;Tanperati: 25 °C | (1) ACD |
| logD | 3.97 | pH 9;Tanperati: 25 °C | (1) ACD |
| logD | 3.96 | pH 10;Tanperati: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Tanperati: 25 °C | (1) ACD |
| Mass Intrinsèque Solibilite | 0.062 g/L | Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | pH 1;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | pH 2;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | pH 3;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | pH 4;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | pH 5;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | pH 6;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | pH 7;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | pH 8;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | pH 9;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | pH 10;Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.062 g/L | Dlo san tampon pH 6.99;Tanperati: 25 °C | (1) ACD |
| Solibilite entrinsèk molè | 1.7 x 10-4 mol/L | Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.7 x 10-4 mol/L | pH 1;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.7 x 10-4 mol/L | pH 2;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.7 x 10-4 mol/L | pH 3;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.7 x 10-4 mol/L | pH 4;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.7 x 10-4 mol/L | pH 5;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.7 x 10-4 mol/L | pH 6;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.7 x 10-4 mol/L | pH 7;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.7 x 10-4 mol/L | pH 8;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.7 x 10-4 mol/L | pH 9;Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| Solibilite molè | 1.7 x 10-4 mol/L | pH 10;Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.7 x 10-4 mol/L | Dlo san tampon pH 6.99;Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 365.46 | ||
| pKa | 11.82±0.46 | Tanperati ki pi asid: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | Tanperati ki pi fondamantal: 25 °C | (1) ACD |
| Presyon vapè | 5.56 x 10-11 Torr | Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dansite
| Pwopriyete | Valè | Kondisyon | Sous |
| Dansite | 1.091±0.06 g/cm3 | Tanperati: 20 °C;Press: 760 Torr | (1) ACD |
| Volim molè | 334.7±3.0 cm3/mol | Tanperati: 20 °C;Press: 760 Torr | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Pwopriyete | Valè | Kondisyon | Sous |
| Obligasyon ki ka vire lib | 12 | (1) ACD | |
| H Aseptè | 6 | (1) ACD | |
| H Donatè | 2 | (1) ACD | |
| H Sòm donatè/akseptè | 8 | (1) ACD | |
| logP | 3.974±0.543 | Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 365.46 |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
| Pwopriyete | Valè | Kondisyon | Sous |
| Zòn Sifas Polè | 84.9 A2 | (1) ACD | |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Tèmik
| Pwopriyete | Valè | Kondisyon | Sous |
| Pwen bouyi | 504.1±50.0 °C | Press: 760 Torr | (1) ACD |
| Entalpi nan Vaporizasyon | 81.44±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 258.6±30.1 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectre ki disponib
1H RMN
13C RMN
| Kòd | Deklarasyon danje | Sous |
| H301 | Toksik si vale | Ajans chimik Ewopeyen an (ECHA) Klasifikasyon & Envantè etikèt - Klasifikasyon notifye ak etikèt - notifikasyon ki pi komen, Ajans chimik Ewopeyen an (ECHA) Klasifikasyon & Envantè etikèt - Notifye klasifikasyon ak etikèt - notifikasyon ki pi grav. |
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