![C20H31NO5 Asid heptanoik, 3- hidroksi-5-metil-4-[[(fenilmetoksi)karbonil] amino]-, 1,1-dimetil ester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Asid heptanoik, 3- hidroksi-5-metil-4-[[(fenilmetoksi)karbonil] amino]-, 1,1-dimetil ester, [3R-(3R*,4S*,5S*)]- (9CI) Imej Pilihan H301](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Asid heptanoik, 3- hidroksi-5-metil-4-[[(fenilmetoksi)karbonil] amino]-, 1,1-dimetil ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Sifat Fizikal Utama | Nilai | keadaan |
| Berat Molekul | 365.46 | - |
| Takat Didih (Diramalkan) | 504.1±50.0 °C | Akhbar: 760 Torr |
| Ketumpatan (Diramalkan) | 1.091±0.06 g/cm3 | Suhu: 20 °C; Akhbar: 760 Torr |
| pKa (Diramalkan) | 11.82±0.46 | Suhu Paling Berasid: 25 °C |
SENYUMAN Canonical O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
SENYUM Isomerik [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
Kunci InChI
AZTSBAWJROLRIQ-LESCRADOSA-N
| Hartanah tersedia |
| Biologi |
| kimia |
| Ketumpatan |
| Lipinski |
| Berkaitan Struktur |
| terma |
Biologi
| Harta benda | Nilai | keadaan | Sumber |
| Faktor Biopekatan | 616 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 617 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 617 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 617 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 617 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 617 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 617 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 617 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 616 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 604 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
kimia
| Harta benda | Nilai | keadaan | Sumber |
| Koc | 3450 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| logD | 3.97 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Jisim | 0.062 g/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.062 g/L | Air Tidak Tertimbal pH 6.99; Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Molar | 1.7 x 10-4 mol/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | Air Tidak Tertimbal pH 6.99; Suhu: 25 °C | (1) ACD |
| Berat Molekul | 365.46 | ||
| pKa | 11.82±0.46 | Suhu Paling Berasid: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | Suhu Paling Asas: 25 °C | (1) ACD |
| Tekanan Wap | 5.56 x 10-11 Torr | Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ketumpatan
| Harta benda | Nilai | keadaan | Sumber |
| Ketumpatan | 1.091±0.06 g/cm3 | Suhu: 20 °C; Akhbar: 760 Torr | (1) ACD |
| Isipadu Molar | 334.7±3.0 cm3/mol | Suhu: 20 °C; Akhbar: 760 Torr | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta benda | Nilai | keadaan | Sumber |
| Bon Boleh Putar Bebas | 12 | (1) ACD | |
| H Penerima | 6 | (1) ACD | |
| H Penderma | 2 | (1) ACD | |
| H Jumlah Penderma/Penerima | 8 | (1) ACD | |
| logP | 3.974±0.543 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 365.46 |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Berkaitan Struktur
| Harta benda | Nilai | keadaan | Sumber |
| Kawasan Permukaan Kutub | 84.9 A2 | (1) ACD | |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
terma
| Harta benda | Nilai | keadaan | Sumber |
| Takat Didih | 504.1±50.0 °C | Akhbar: 760 Torr | (1) ACD |
| Entalpi Pengewapan | 81.44±3.0 kJ/mol | Akhbar: 760 Torr | (1) ACD |
| Titik Kilat | 258.6±30.1 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra tersedia
1H NMR
13C NMR
| Kod | Kenyataan Bahaya | Sumber |
| H301 | Toksik jika tertelan | Inventori Klasifikasi&Pelabelan Agensi Kimia Eropah (ECHA) - Pengelasan dan pelabelan diberitahu - pemberitahuan paling biasa, Inventori Pengelasan&Pelabelan Agensi Kimia Eropah (ECHA) - Pengelasan dan pelabelan diberitahu - pemberitahuan paling serius |
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