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3-(3,4-Dimethoxyphenyl)propionsure
3-(3,4-DIMETHOXYPHENYL)PROPANOIC ACID · 3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID · NSC 76043 · AKOS 219-05 · AKOS BC-2703 · AKOS BBS-00007898 · Donepezil Impurity 34 · LABOTEST-BB LT00453637
Identifikatoren & physikalische Daten
| CAS No. | 2107-70-2 |
|---|---|
| Summenformel | C11H14O4 |
| Durchschnittliche Molmasse | 210,23 g/mol |
| Monoisotopische Masse | 210,08920893 g/mol |
| SMILES | COc1ccc(CCC(=O)O)cc1OC |
| InChIKey | LHHKQWQTBCTDQM-UHFFFAOYSA-N |
| PubChem CID | 75019 |
| ChEMBL | CHEMBL458049 |
| ChEBI | CHEBI:44235 |
| EC No. | 218-288-3 |
| DTXSID | DTXSID70175294 |
| Lokaler Name | 3-(3,4-Dimethoxyphenyl)propionsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 205 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Schmelzpunkt | 96-97 °C(lit.) |
| Siedepunkt | 309.75°C (rough estimate) |
| Dichte | 1.1922 (rough estimate) |
| Brechungsindex | 1.5384 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO, Water |
| pKa (Säurekonstante) | 4.71±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Slightly beige |
| BRN | 2696272 |
| InChI | InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13) |
| InChIKey | LHHKQWQTBCTDQM-UHFFFAOYSA-N |
| SMILES | C1(CCC(O)=O)=CC=C(OC)C(OC)=C1 |
| CAS Datenbank | 2107-70-2(CAS DataBase Reference) |
| NIST chemische Informationen | 3-(3,4-Dimethoxyphenyl)-propionic acid(2107-70-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-(3,4-Dimethoxyphenyl)propanoic Acid is one of the novel circulating coffee metabolites in human plasma.