![C20H31NO5 Acidum heptanoicum, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9Cl) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Acidum heptanoicum, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Imago Praecipua](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Acidum heptanoicum, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9Cl) H301
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 365.46 | - |
| Punctum Ebullitionis (Praedictum) | 504.1±50.0°C | Prelum: 760 Torr |
| Densitas (Praedicta) | 1.091±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 11.82±0.46 | Temperatura Acida Maxima: 25°C |
SMILES Canonicae O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
SMILES Isomerica [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
Clavis InChI
AZTSBAWJROLRIQ-LESCRADOSA-N
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
| Thermalis |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | DCXVI | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCXVII | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCXVII | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCXVII | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCXVII | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCXVII | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCXVII | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCXVII | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCXVI | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCIV | pH 10; Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chemica
| Possessio | Valor | Conditio | Fons |
| Koc | 3450 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 3460 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 3460 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 3460 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 3460 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 3460 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 3460 | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 3460 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 3450 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 3390 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 3.97 | pH 1; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| logD | 3.97 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 3.97 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 3.97 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 3.97 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 3.97 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 3.97 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 3.97 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 3.97 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 3.96 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 3.974±0.543 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 0.062 g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.062 g/L | Aqua non tamponata pH 6.99; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 1.7 × 10⁻⁴ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.7 × 10⁻⁴ mol/L | Aqua non tamponata pH 6.99; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 365.46 | ||
| pKa | 11.82±0.46 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | -1.56±0.70 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
| Pressio Vaporis | 5.56 × 10-11 Torr | Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Densitas
| Possessio | Valor | Conditio | Fons |
| Densitas | 1.091±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 334.7±3.0 cm³/mol | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Possessio | Valor | Conditio | Fons |
| Obligationes libere rotabiles | 12 | (1) ACD | |
| Acceptores H | 6 | (1) ACD | |
| Donatores H | 2 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 8 | (1) ACD | |
| logP | 3.974±0.543 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 365.46 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 84.9 A2 | (1) ACD | |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermalis
| Possessio | Valor | Conditio | Fons |
| Punctum Ebullitionis | 504.1±50.0°C | Prelum: 760 Torr | (1) ACD |
| Enthalpia Vaporizationis | 81.44±3.0 kJ/mol | Prelum: 760 Torr | (1) ACD |
| Punctum Inflammationis | 258.6±30.1°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto sunt
1H NMR
13C NMR
| Codex | Declaratio Periculi | Fons |
| H301 | Toxicum si deglutitur | Inventarium Classificationis et Inscriptionis Agentia Chemica Europaea (ECHA) - Classificatio et inscriptiones notificatae - notificationes frequentissimae, Inventarium Classificationis et Inscriptionis Agentia Chemica Europaea (ECHA) - Classificatio et inscriptiones notificatae - notificationes gravissimae |
Nuntium tuum hic scribe et nobis mitte.
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