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3-(2,3-Dimethoxyphenyl)propanoic acid
NSC 235796 · 2,3-DIMETHOXYHYDROCINNAMIC ACID · 3-(2,3-dimethoxyphenyl)propanoate · 2,3-DiMethoxybenzenepropionic Acid · 2,3-DiMethoxybenzenepropanoic Acid · 2,3-DiMethoxy-β-phenylpropionic Acid · 3-(2,3-Dimethoxyphenyl)propanoic acid · Benzenepropanoic acid, 2,3-diMethoxy-
Identifikatoren & physikalische Daten
| CAS No. | 10538-48-4 |
|---|---|
| Summenformel | C11H14O4 |
| Durchschnittliche Molmasse | 210,23 g/mol |
| Monoisotopische Masse | 210,08920892 g/mol |
| SMILES | COc1cccc(CCC(=O)O)c1OC |
| InChIKey | QPHAUUNQQLRYCJ-UHFFFAOYSA-N |
| PubChem CID | 314929 |
| ChEMBL | CHEMBL1589084 |
| EC No. | 691-930-1 |
| DTXSID | DTXSID70311019 |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 205 |
| Schmelzpunkt | 64-68 °C (lit.) |
| Siedepunkt | 160°C 1mm |
| Dichte | 4 g/cm3 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Ethyl Acetate |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.73±0.10(Predicted) |
| Farbe | Off-White |
| InChI | 1S/C11H14O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13) |
| InChIKey | QPHAUUNQQLRYCJ-UHFFFAOYSA-N |
| SMILES | COc1cccc(CCC(O)=O)c1OC |
| CAS Datenbank | 10538-48-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (20%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-(2,3-Dimethoxyphenyl)propionic acid is a phenylalkylcarboxylic acid used in the synthesis of the 5-HT2c receptor agonists as biologically active compounds.