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[R(R*,R*)]-2-Amino-1-phenylpropan-1,3-diol
(1R,2R)-2-AMINO-1-PHENYLPROPANE-1,3-DIOL · (1R,2R)-(−(2R,3S)-PHENYLSERINOL · (2R,3R)-3-PHENYLSERINOL · (1R,2S)-3-Phenylserinol · )-2-Amino-1-phenyl-1,3-propanediol · (1R,2R)-1-Phenyl-2-aminopropane-1,3-diol · (1R,2R)-1-Phenyl-2-amino-1,3-propanediol · [R(R*,R*)]-2-amino-1-phenylpropane-1,3-diol
![Molekülstruktur von [R(R*,R*)]-2-Amino-1-phenylpropan-1,3-diol](/img/chemical/6452039.png)
Identifikatoren & physikalische Daten
| CAS No. | 46032-98-8 |
|---|---|
| Summenformel | C9H13NO2 |
| Durchschnittliche Molmasse | 167,2 g/mol |
| Monoisotopische Masse | 167,09462866 g/mol |
| SMILES | N[C@H](CO)[C@H](O)c1ccccc1 |
| InChIKey | JUCGVCVPNPBJIG-RKDXNWHRSA-N |
| PubChem CID | 6452039 |
| EC No. | 256-250-8 |
| DTXSID | DTXSID501367494 |
| Lokaler Name | [R(R*,R*)]-2-Amino-1-phenylpropan-1,3-diol |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,5 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 124 |
| Schmelzpunkt | 112-118 °C (lit.) |
| Siedepunkt | 295.79°C (rough estimate) |
| Dichte | 1.1222 (rough estimate) |
| Brechungsindex | -26.5 ° (C=1, MeOH) |
| Lagerbedingungen | 2-8°C, protect from light |
| pKa (Säurekonstante) | 11.73±0.45(Predicted) |
| InChI | 1S/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-,9-/m1/s1 |
| InChIKey | JUCGVCVPNPBJIG-RKDXNWHRSA-N |
| SMILES | N[C@H](CO)[C@H](O)c1ccccc1 |
| CAS Datenbank | 46032-98-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3259 8/PG 3 |
| Zollcode | 29221985 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
(1R,2R)-()-2-Amino-1-phenyl-1,3-propanediol can be used as a starting material to prepare:Diaryl sulfides, used to synthesize sulfimides and N-tosylsulfimides, applicable as chiral ligands.(S,S)-Reboxetine, a selective norepinephrine reuptake inhibitor (NRI).L-2-Mercaptosuccinic acid, used in the synthesis of polyester with mercapto group.