![C20H31NO5 Asid heptanoig, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, ester 1,1-dimethylethyl, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Asid heptanoig, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, ester 1,1-dimethylethyl, [3R-(3R*,4S*,5S*)]- (9CI) Delwedd dan Sylw H301](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Asid heptanoig, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, ester 1,1-dimethylethyl, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Priodweddau Ffisegol Allweddol | Gwerth | Cyflwr |
| Pwysau Moleciwlaidd | 365.46 | - |
| Berwbwynt (Rhagweld) | 504.1±50.0 °C | Gwasg: 760 Torr |
| Dwysedd (Rhagweld) | 1.091 ± 0.06 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr |
| pKa (Rhagweld) | 11.82±0.46 | Tymheredd Mwyaf Asidig: 25 °C |
Canonaidd gwenu 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
Allwedd InChI
AZTSBAWJROLRIQ-LESCRADOSA-N
| Eiddo ar gael |
| Biolegol |
| Cemegol |
| Dwysedd |
| Lipinski |
| Strwythur Cysylltiedig |
| Thermol |
Biolegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Ffactor Bio-ganolbwyntio | 616 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 617 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 617 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 617 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 617 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 617 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 617 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 617 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 616 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 604 | pH 10; Tymheredd: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Cemegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Koc | 3450 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| logD | 3.97 | pH 2; Tymheredd: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Tymheredd: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Tymheredd: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Tymheredd: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Tymheredd: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Tymheredd: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Tymheredd: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Tymheredd: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid Torfol | 0.062 g/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.062 g/L | Dŵr heb ei glustogi pH 6.99; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid molar | 1.7 x 10-4 môl/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.7 x 10-4 môl/L | Dŵr heb ei glustogi pH 6.99; Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 365.46 | ||
| pKa | 11.82±0.46 | Tymheredd Mwyaf Asidig: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | Tymheredd Mwyaf Sylfaenol: 25 °C | (1) ACD |
| Pwysedd Anwedd | 5.56 x 10-11 Torr | Tymheredd: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dwysedd
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Dwysedd | 1.091 ± 0.06 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
| Cyfrol Molar | 334.7±3.0 cm3/mol | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Bondiau Cylchdroadwy | 12 | (1) ACD | |
| H Derbynwyr | 6 | (1) ACD | |
| H Rhoddwyr | 2 | (1) ACD | |
| H Swm Rhoddwr/Derbynnydd | 8 | (1) ACD | |
| logP | 3.974±0.543 | Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 365.46 |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Strwythur Cysylltiedig
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Arwynebedd Pegynol | 84.9 A2 | (1) ACD | |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Berwbwynt | 504.1±50.0 °C | Gwasg: 760 Torr | (1) ACD |
| Enthalpi o Anweddu | 81.44 ±3.0 kJ/mol | Gwasg: 760 Torr | (1) ACD |
| Pwynt fflach | 258.6 ±30.1 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Sbectra ar gael
1H NMR
13C NMR
| Cod | Datganiad Perygl | Ffynhonnell |
| H301 | Gwenwynig os caiff ei lyncu | Rhestr Dosbarthu a Labelu yr Asiantaeth Cemegol Ewropeaidd (ECHA) - Dosbarthiad a labelu hysbysedig - hysbysiadau mwyaf cyffredin, Rhestr Dosbarthu a Labelu Asiantaeth Cemegol Ewropeaidd (ECHA) - Dosbarthiad a labelu hysbysedig - hysbysiadau mwyaf difrifol |
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