Veratrumsure
VERATRIC ACID · 3,4-DIMETHOXYBENZOIC ACID · 3,4-Dimethoxybenzoic · NSC 7721 · AKOS 220-15 · reratric acid · VERATRIC ACID(RG) · AKOS BBS-00003717
Identifikatoren & physikalische Daten
| CAS No. | 93-07-2 |
|---|---|
| Summenformel | C9H10O4 |
| Durchschnittliche Molmasse | 182,17 g/mol |
| Monoisotopische Masse | 182,0579088 g/mol |
| SMILES | COc1ccc(C(=O)O)cc1OC |
| InChIKey | DAUAQNGYDSHRET-UHFFFAOYSA-N |
| PubChem CID | 7121 |
| ChEMBL | CHEMBL118903 |
| ChEBI | CHEBI:296881 |
| EC No. | 202-215-7 |
| DTXSID | DTXSID6059077 |
| Lokaler Name | Veratrumsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 180 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| Arzneimittel | Pharmaceuticals -> Metabolite of Mebeverine |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 1.61 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Monohydrate: Odorless solid[Merck Index] Light yellow powder[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 179-182 °C(lit.) |
| Siedepunkt | 275.56°C (rough estimate) |
| Dichte | 1.2481 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | 0.5g/lslightly soluble |
| pKa (Säurekonstante) | 4.35±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Almost white to beige or reddish |
| Merck | 14,9953 |
| BRN | 518285 |
| Henry-Konstante | 1.1×105 mol/(m3Pa) at 25℃, Abraham and Jr. (2019) |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| Kosmetik-Inhaltsstoffe Funktionen | HAIR CONDITIONING |
| InChI | 1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11) |
| InChIKey | DAUAQNGYDSHRET-UHFFFAOYSA-N |
| SMILES | COc1ccc(cc1OC)C(O)=O |
| LogP (Verteilungskoeffizient) | 1.610 |
| CAS Datenbank | 93-07-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 3,4-dimethoxy-(93-07-2) |
| EPA chemische Informationen | Benzoic acid, 3,4-dimethoxy- (93-07-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 5.7% (4 of 70) of reports.WarningH302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]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 70 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 3,4-dimethoxy-Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23656Benzoic acid, 3,4-dimethoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) >800 mg/kg[RTECS] A skin and strong eye irritant[Sigma-Aldrich MSDS] See 2-Methoxybenzoic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (14.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189090 |
| RTECS-Nr. | DG8598750 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Veratric acid (3,4-Dimethoxybenzoic acid) is an orally active phenolic compound derived from vegetables and fruits and has antioxidant and anti-inflammatory activities. It also acts as a protective agent against hypertension-associated cardiovascular remodeling. Veratric acid reduces upregulated COX-2 expression and levels of PGE2 and IL-6 after UVB irradiation. This compound could be reduced to veratrine aldehyde, and alcohol was performed with enzyme extracts from a wood-degrading basidiomycete, Polystictus (Trametes) versicolor[1].
Verwenden
3,4-Dimethoxybenzoic acid is a derivative of Protocatechuic Acid.3,4-Dimethoxybenzoic acid is a reagent used in the production of antimicrobial agents, antifeedants, and a variety of other biologically active compounds.