![C20H31NO5 Heptansyre, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptansyre, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Fremhævet billede](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptansyre, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 365,46 | - |
| Kogepunkt (forudsagt) | 504,1±50,0 °C | Tryk: 760 Torr |
| Densitet (forudsagt) | 1,091 ± 0,06 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr |
| pKa (forudsagt) | 11,82 ± 0,46 | Mest sure temperatur: 25 °C |
Kanoniske SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomere 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
InChI-nøgle
AZTSBAWJROLRIQ-LESCRADOSA-N
| Tilgængelige ejendomme |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 616 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 616 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 604 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 3450 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 3,97 | pH 1; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 3,97 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 3,97 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 3,97 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 3,97 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 3,97 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 3,97 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 3,97 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 3,97 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 3,96 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 3,974±0,543 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 0,062 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,062 g/L | Ubufret vand pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 1,7 x 10⁻⁴ mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10⁻⁴ mol/L | Ubufret vand pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 365,46 | ||
| pKa | 11,82 ± 0,46 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | -1,56±0,70 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
| Damptryk | 5,56 x 10⁻¹ Torr | Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,091 ± 0,06 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 334,7±3,0 cm3/mol | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 12 | (1) ACD | |
| H-acceptorer | 6 | (1) ACD | |
| H-donorer | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 8 | (1) ACD | |
| logP | 3,974±0,543 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 365,46 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 84,9 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Kogepunkt | 504,1±50,0 °C | Tryk: 760 Torr | (1) ACD |
| Fordampningens entalpi | 81,44 ± 3,0 kJ/mol | Tryk: 760 Torr | (1) ACD |
| Flammepunkt | 258,6±30,1 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tilgængelige spektre
1H-NMR
13C NMR
| Kode | Fareerklæring | Kilde |
| H301 | Giftig ved indtagelse | Det Europæiske Kemikalieagenturs (ECHA) fortegnelse over klassificering og mærkning - Anmeldt klassificering og mærkning - mest almindelige anmeldelser, Det Europæiske Kemikalieagenturs (ECHA) fortegnelse over klassificering og mærkning - Anmeldt klassificering og mærkning - mest alvorlige anmeldelser |
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