HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(4-Methoxyphenyl)buttersure
4-(4-METHOXYPHENYL)BUTANOIC ACID · 4-(4-Methoxyphenyl)b · 4-methoxyphenylbutyricacid · 4-Methoxybenzenebutyric acid · 4-Methoxybenzenebutanoic acid · 4-(4-Methoxyphenyl)butyricaci · 4-(p-methoxyphenyl)butyricacid · 4-(4-METHOXYPHENYL)BUTYRIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 4521-28-2 |
|---|---|
| Summenformel | C11H14O3 |
| Durchschnittliche Molmasse | 194,23 g/mol |
| Monoisotopische Masse | 194,09429431 g/mol |
| SMILES | COc1ccc(CCCC(=O)O)cc1 |
| InChIKey | LZHMNCJMXQKSBY-UHFFFAOYSA-N |
| PubChem CID | 78280 |
| ChEMBL | CHEMBL2437107 |
| EC No. | 224-849-3 |
| DTXSID | DTXSID80196435 |
| Lokaler Name | 4-(4-Methoxyphenyl)buttersure |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 171 |
| SpringerMaterials Properties | Fusion temperature |
| LogP (Verteilungskoeffizient) | 2.33 |
| Schmelzpunkt | 56-59 °C (lit.) |
| Siedepunkt | 196 °C / 10mmHg |
| Dichte | 1.116±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Slightly soluble in methanol. Insoluble in chloroform.994.9g/L(37 ºC) |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 4.76±0.10(Predicted) |
| Farbe | Cream to slightly yellow |
| BRN | 2416568 |
| InChI | InChI=1S/C11H14O3/c1-14-10-7-5-9(6-8-10)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13) |
| InChIKey | LZHMNCJMXQKSBY-UHFFFAOYSA-N |
| SMILES | C1(CCCC(O)=O)=CC=C(OC)C=C1 |
| LogP (Verteilungskoeffizient) | 2.33 |
| CAS Datenbank | 4521-28-2(CAS DataBase Reference) |
| NIST chemische Informationen | 4-(4-Methoxyphenyl)butyric acid(4521-28-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20914 |
| Hazard Classes and Categories | Skin Irrit. 2 (66.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(4-Methoxyphenyl)butyric acid on demethylation with pyridinium hydrochloride affords 4-hydroxyphenylbutyric acid, a key starting material for the synthesis of preclinical candidate LY518674.