![C20H31NO5 Aigéad heptanóch, 3- hiodrocsa-5-meitil-4-[[(feinilmethocsa)carbóinil] aimín]-, 1,1-démheitiolile eistear, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Aigéad heptanóch, 3- hiodrocsa-5-meitil-4-[[(feinilmethocsa)carbóinil] aimín]-, 1,1-démheitiolile eistear, [3R-(3R*,4S*,5S*)]- (9CI) Íomhá Réadmhaoin H301](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Aigéad heptanóch, 3- hiodrocsa-5-meitil-4-[[(feinilmethocsa)carbóinil] aimín]-, 1,1-démheitiolile eistear, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 365.46 | - |
| Fiuchphointe (Tuartha) | 504.1±50.0 °C | Brúigh: 760 Torr |
| Dlús (Tuartha) | 1.091±0.06 g/cm3 | Teocht: 20 °C;Brúigh: 760 Torr |
| pKa (Tuartha) | 11.82±0.46 | Teocht is Airde: 25 °C |
Canonical SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
SMILES isiméireacha [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
Eochair InChI
AZTSBAWJROLRIQ-LESCRADOSA-N
| Airíonna ar fáil |
| Bitheolaíoch |
| Ceimiceach |
| Dlús |
| Lipinski |
| Struchtúr Gaolmhar |
| Teirmeach |
Bitheolaíoch
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 616 | pH 1;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 617 | pH 2;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 617 | pH 3;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 617 | pH 4;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 617 | pH 5;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 617 | pH 6;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 617 | pH 7;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 617 | pH 8;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 616 | pH 9;Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 604 | pH 10;Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimiceach
| Maoin | Luach | Coinníoll | Foinse |
| Cóc | 3450 | pH 1;Teocht: 25 °C | (1) ACD |
| Cóc | 3460 | pH 2;Teocht: 25 °C | (1) ACD |
| Cóc | 3460 | pH 3;Teocht: 25 °C | (1) ACD |
| Cóc | 3460 | pH 4;Teocht: 25 °C | (1) ACD |
| Cóc | 3460 | pH 5;Teocht: 25 °C | (1) ACD |
| Cóc | 3460 | pH 6;Teocht: 25 °C | (1) ACD |
| Cóc | 3460 | pH 7;Teocht: 25 °C | (1) ACD |
| Cóc | 3460 | pH 8;Teocht: 25 °C | (1) ACD |
| Cóc | 3450 | pH 9;Teocht: 25 °C | (1) ACD |
| Cóc | 3390 | pH 10;Teocht: 25 °C | (1) ACD |
| logD | 3. 97 | pH 1;Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| logD | 3. 97 | pH 2;Teocht: 25 °C | (1) ACD |
| logD | 3. 97 | pH 3;Teocht: 25 °C | (1) ACD |
| logD | 3. 97 | pH 4;Teocht: 25 °C | (1) ACD |
| logD | 3. 97 | pH 5;Teocht: 25 °C | (1) ACD |
| logD | 3. 97 | pH 6;Teocht: 25 °C | (1) ACD |
| logD | 3. 97 | pH 7;Teocht: 25 °C | (1) ACD |
| logD | 3. 97 | pH 8;Teocht: 25 °C | (1) ACD |
| logD | 3. 97 | pH 9;Teocht: 25 °C | (1) ACD |
| logD | 3. 96 | pH 10;Teocht: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Aifrinn | 0.062 g/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | pH 1;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | pH 2;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | pH 3;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | pH 4;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | pH 5;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | pH 6;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | pH 7;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | pH 8;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | pH 9;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | pH 10;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.062 g/L | Uisce Neamh-mhaolaithe pH 6.99;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Molar | 1.7 x 10-4 mol/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 1;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 2;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 3;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 4;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 5;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 6;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 7;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 8;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 9;Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | pH 10;Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.7 x 10-4 mol/L | Uisce Neamh-mhaolaithe pH 6.99;Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 365.46 | ||
| pKa | 11.82±0.46 | Teocht is Airde: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | Teocht is Bunúsaí: 25 °C | (1) ACD |
| Brú Gal | 5.56 x 10-11 Torr | Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dlús
| Maoin | Luach | Coinníoll | Foinse |
| Dlús | 1.091±0.06 g/cm3 | Teocht: 20 °C;Brúigh: 760 Torr | (1) ACD |
| Toirt Molar | 334.7±3.0 cm3/mól | Teocht: 20 °C;Brúigh: 760 Torr | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Maoin | Luach | Coinníoll | Foinse |
| Bannaí Rothlach Saor in Aisce | 12 | (1) ACD | |
| H Glacadóirí | 6 | (1) ACD | |
| H Deontóirí | 2 | (1) ACD | |
| H Suim Deontóra/Ghlacadóir | 8 | (1) ACD | |
| logP | 3.974±0.543 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 365.46 |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struchtúr Gaolmhar
| Maoin | Luach | Coinníoll | Foinse |
| Achar Dromchla Polar | 84.9 A2 | (1) ACD | |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
| Maoin | Luach | Coinníoll | Foinse |
| Fiuchphointe | 504.1±50.0 °C | Brúigh: 760 Torr | (1) ACD |
| Eantalpacht Vaporization | 81.44 ± 3.0 kJ/mol | Brúigh: 760 Torr | (1) ACD |
| Splancphointe | 258.6±30.1 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ar fáil
1H NMR
13C NMR
| Cód | Ráiteas Guaise | Foinse |
| H301 | Tocsaineach má shlogtar é | Fardal Aicmithe agus Lipéadaithe na Gníomhaireachta Eorpaí Ceimiceán (ECHA) - Aicmiú agus lipéadú ar tugadh fógra ina leith - na fógraí is coitianta, An Ghníomhaireacht Eorpach Ceimiceán (ECHA) Fardal Aicmithe agus Lipéadaithe - Aicmiú agus lipéadú ar tugadh fógra ina leith - na fógraí is tromchúisí |
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