![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) Aworan ifihan 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
| Key Properties Properties | Iye | Ipo |
| Òṣuwọn Molikula | 365.46 | - |
| Oju Ise (Asọtẹlẹ) | 504,1 ± 50,0 °C | Tẹ: 760 Torr |
| iwuwo (Asọtẹlẹ) | 1,091 ± 0,06 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr |
| pKa (Asọtẹlẹ) | 11.82 ± 0.46 | Pupọ Epo otutu: 25 °C |
SILES Canonical O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
SMILES Isomeric [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
| Awọn ohun-ini ti o wa |
| Ti ibi |
| Kemikali |
| iwuwo |
| Lipinski |
| Ilana Jẹmọ |
| Gbona |
Ti ibi
| Ohun ini | Iye | Ipo | Orisun |
| Bioconcentration ifosiwewe | 616 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 617 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 617 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 617 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 617 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 617 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 617 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 617 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 616 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 604 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemikali
| Ohun ini | Iye | Ipo | Orisun |
| Koc | 3450 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| logD | 3.97 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logP | 3.974± 0.543 | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Isolubu Agbekale | 0.062 g/L | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.062 g/L | Omi ti ko ni ipamọ pH 6.99; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Inu inu Molar | 1,7 x 10-4 mol / L | Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,7 x 10-4 mol / L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,7 x 10-4 mol / L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,7 x 10-4 mol / L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,7 x 10-4 mol / L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,7 x 10-4 mol / L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,7 x 10-4 mol / L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,7 x 10-4 mol / L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,7 x 10-4 mol / L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,7 x 10-4 mol / L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Solubility Molar | 1,7 x 10-4 mol / L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,7 x 10-4 mol / L | Omi ti ko ni ipamọ pH 6.99; Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 365.46 | ||
| pKa | 11.82 ± 0.46 | Pupọ Epo otutu: 25 °C | (1) ACD |
| pKa | -1,56 ± 0,70 | Pupọ Ipilẹ otutu: 25 °C | (1) ACD |
| Oru Ipa | 5,56 x 10-11 Torr | Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
iwuwo
| Ohun ini | Iye | Ipo | Orisun |
| iwuwo | 1,091 ± 0,06 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
| Iwọn didun Molar | 334,7 ± 3,0 cm3 / mol | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ohun ini | Iye | Ipo | Orisun |
| Larọwọto Rotatable Bonds | 12 | (1) ACD | |
| H Awọn olugba | 6 | (1) ACD | |
| H Awọn oluranlọwọ | 2 | (1) ACD | |
| H Oluranlọwọ / Olugba Apapọ | 8 | (1) ACD | |
| logP | 3.974± 0.543 | Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 365.46 |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Ilana Jẹmọ
| Ohun ini | Iye | Ipo | Orisun |
| Pola dada Area | 84.9 A2 | (1) ACD | |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gbona
| Ohun ini | Iye | Ipo | Orisun |
| Ojuami farabale | 504,1 ± 50,0 °C | Tẹ: 760 Torr | (1) ACD |
| Enthalpy ti Vaporization | 81,44 ± 3,0 kJ / mol | Tẹ: 760 Torr | (1) ACD |
| Oju filaṣi | 258,6 ± 30,1 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra wa
1H NMR
13C NMR
| Koodu | Gbólóhùn ewu | Orisun |
| H301 | Oloro ti o ba gbemi | Ile-ibẹwẹ Kemikali ti Yuroopu (ECHA) Isọdi&Okoja isamisi - Ifitonileti isọdi ati isamisi - awọn iwifunni ti o wọpọ julọ, Ile-iṣẹ Kemikali ti Yuroopu |
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