HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hydroxyphenylglykolsure
2-hydroxy-2-(4-hydroxyphenyl)acetic acid · 2-hydroxy-2-(4-hydroxyphenyl)acetic acid hydrate · RARECHEM AL BO 0522 · P-HYDROXY MANDELIC ACID · 4-HYDROXYM AND ELIC ACID · DL-4-HYDROXYMANDELIC ACID · 4-Hydroxyphenylglycolic acid · DL-4-Hydroxymandelic acid,95%
Identifikatoren & physikalische Daten
| CAS No. | 1198-84-1 |
|---|---|
| Summenformel | C8H8O4 |
| Durchschnittliche Molmasse | 168,15 g/mol |
| Monoisotopische Masse | 168,04225873 g/mol |
| SMILES | O=C(O)C(O)c1ccc(O)cc1 |
| InChIKey | YHXHKYRQLYQUIH-UHFFFAOYSA-N |
| PubChem CID | 328 |
| ChEMBL | CHEMBL2087618 |
| ChEBI | CHEBI:16388 |
| EC No. | 214-839-7 |
| DTXSID | DTXSID70862596 |
| Lokaler Name | 4-Hydroxyphenylglykolsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 77,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 160 |
| Schmelzpunkt | 82-85 °C(lit.) |
| Siedepunkt | 405.4±30.0 °C(Predicted) |
| Dichte | 1.480±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store at -20°C |
| Löslichkeit | Soluble in DMSO |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.51±0.10(Predicted) |
| Farbe | White to pink |
| InChI | InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) |
| InChIKey | YHXHKYRQLYQUIH-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C(C1=CC=C(O)C=C1)O |
| CAS Datenbank | 1198-84-1(CAS DataBase Reference) |
| EPA chemische Informationen | Benzeneacetic acid, ?,4-dihydroxy- (1198-84-1) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Verwenden
4-Hydroxymandelic Acid is a useful synthetic intermediate in the synthesis of Hydroxyatenolol (H802480); a metabolite of Atenolol (A790075) which is a cardioselective β-adrenergic blocker, antihypertensive, antianginal, and antiarrhythmic (class II).