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Cyclopentylphenylglykolsure
2-Cyclopentyl-2-hydroxy-2-phenylacetic acid · CYCLOPENTYL MANDELIC ACID · Glycopyrronium Bromide EP Impurity J · α-Cyclopentylmandelic acid · Mandelic acid, alpha-cyclopentyl · Glycopyrrolate Related CoMpound C · CM ACID · pha-CycL
Identifikatoren & physikalische Daten
| CAS No. | 427-49-6 |
|---|---|
| Summenformel | C13H16O3 |
| Durchschnittliche Molmasse | 220,26 g/mol |
| Monoisotopische Masse | 220,10994437 g/mol |
| SMILES | O=C(O)C(O)(c1ccccc1)C1CCCC1 |
| InChIKey | WFLUEQCOAQCQLP-UHFFFAOYSA-N |
| PubChem CID | 98283 |
| ChEMBL | CHEMBL1602552 |
| EC No. | 207-047-8 |
| DTXSID | DTXSID601311832 |
| Lokaler Name | Cyclopentylphenylglykolsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 252 |
| Schmelzpunkt | 144-150 °C |
| Siedepunkt | 110 °C (0.5 mmHg) |
| Dichte | 1.247±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 3.53±0.25(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to pale brown |
| InChI | InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15) |
| InChIKey | WFLUEQCOAQCQLP-UHFFFAOYSA-N |
| SMILES | C(C1CCCC1)(C1C=CC=CC=1)(O)C(=O)O |
| LogP (Verteilungskoeffizient) | 2.770 (est) |
| CAS Datenbank | 427-49-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 14-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19468 |
| Hazard Classes and Categories | Skin Irrit. 2 (95.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3261 |
| Zollcode | 29163990 |
| R-Sätze (R) | 34-41-37/38 |
| Gefahrensymbole | C,Xi |
| Sicherheitshinweise (S) | 45-36/37/39-26-39 |
| Gefahrenklasse | IRRITANTEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
intermediate for Glycopyrronium Bromide, Oxyphencyclimine HCl, Oxypyrronium Bromide