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Methyl-β-D-glucosid
(2R,3S,4S,5R,6R)-2-(hydroxyMethyl)-6-Methoxytetrahydro-2H-pyran-3,4,5-triol · Methyl β-D-Glucopyranoside · 280.00 · NSC 403457 · 1-O-ME-BETA-D-GLC · 1-O-METHYL-GLUCOSIDE · beta-Methylglucoside · methyl β-D-glucoside
Identifikatoren & physikalische Daten
| CAS No. | 709-50-2 |
|---|---|
| Summenformel | C7H14O6 |
| Durchschnittliche Molmasse | 194,18 g/mol |
| Monoisotopische Masse | 194,07903817 g/mol |
| SMILES | CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
| InChIKey | HOVAGTYPODGVJG-XUUWZHRGSA-N |
| PubChem CID | 445238 |
| ChEMBL | CHEMBL132186 |
| ChEBI | CHEBI:320055 |
| EC No. | 211-909-9 |
| DTXSID | DTXSID20883559 |
| Lokaler Name | Methyl-β-D-glucosid |
Chemische & physikalische Eigenschaften
| XLogP | -2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 99,4 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 163 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 108 - 110 °C107-111 °C |
| Physical Description | Solid |
| Siedepunkt | 290.62°C (rough estimate) |
| Dichte | 1.48 |
| Brechungsindex | 1.6630 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | H2O: 0.1 g/mL, clear, colorless367.4g/L(17 ºC) |
| pKa (Säurekonstante) | 12.92±0.70(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| InChI | InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/s3 |
| InChIKey | HOVAGTYPODGVJG-MWIRRNGZNA-N |
| SMILES | O(C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |&1:2,4,7,9,11,r| |
| LogP (Verteilungskoeffizient) | -2.690 (est) |
| CAS Datenbank | 709-50-2(CAS DataBase Reference) |
| EPA chemische Informationen | .beta.-D-Glucopyranoside, methyl (709-50-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.Not ClassifiedAggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | .beta.-D-Glucopyranoside, methyl: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| F | 3-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29389090 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl β-D-Glucopyranoside (cas# 709-50-2) is a compound useful in organic synthesis.