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3,4-Dimethoxyphenylessigsure
HOMOVERATRIC ACID · 2-(3,4-dimethoxyphenyl)acetic acid · Homoveratrumic acid · 3,4-DIMETHOXYPHENYLACETIC ACID · NSC 2753 · NSC 27897 · AKOS 90105 · Ivabradin-3
Identifikatoren & physikalische Daten
| CAS No. | 93-40-3 |
|---|---|
| Summenformel | C10H12O4 |
| Durchschnittliche Molmasse | 196,2 g/mol |
| Monoisotopische Masse | 196,07355886 g/mol |
| SMILES | COc1ccc(CC(=O)O)cc1OC |
| InChIKey | WUAXWQRULBZETB-UHFFFAOYSA-N |
| PubChem CID | 7139 |
| ChEBI | CHEBI:86655 |
| EC No. | 202-244-5 |
| DTXSID | DTXSID5059086 |
| Lokaler Name | 3,4-Dimethoxyphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 193 |
| Schmelzpunkt | 96 °C96-98 °C (lit.) |
| Physical Description | Solid |
| Siedepunkt | 293.08°C (rough estimate) |
| Dichte | 1.2166 (rough estimate) |
| Brechungsindex | 1.5430 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)SOLUBLE |
| pKa (Säurekonstante) | pK1:4.333 (25°C) |
| Aggregatzustand | Powder |
| Farbe | White to beige |
| BRN | 1110282 |
| InChI | 1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) |
| InChIKey | WUAXWQRULBZETB-UHFFFAOYSA-N |
| SMILES | COc1ccc(CC(O)=O)cc1OC |
| LogP (Verteilungskoeffizient) | 1.242 |
| CAS Datenbank | 93-40-3(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, 3,4-dimethoxyphenyl-(93-40-3) |
| EPA chemische Informationen | Benzeneacetic acid, 3,4-dimethoxy- (93-40-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 7.8% (4 of 51) of reports.WarningH315 (15.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (92.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (90.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 4 of 51 reports by companies.There are 6 notifications provided by 47 of 51 reports by companies with hazard statement code(s).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. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/178723,4-Dimethoxyphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (15.7%)Eye Irrit. 2 (92.2%)STOT SE 3 (90.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189090 |
| RTECS-Nr. | AH0675000 |
| R-Sätze (R) | 36/37/38-22-36/37 |
| Gefahrensymbole | Xn,Xi |
Anwendungen & Verwendung
Verwenden
Homoveratric Acid is a dopamine metabolite that inhibits brain mitochondrial respiration via monoamine oxidase/H2O2-dependent or non-dependent pathway.