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Anastrozole 5-methyl analog
Anastrozole Related CoMpound A · 2,2'-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile) · 2-(5-methyl-1 · AnastrozoleImp.A · Compound PDK0045 · 1,α3,αAnastrozole Impurity H · Anastrozole EP Impuriyt H · Anastrozole EP Impurity H
Identifikatoren & physikalische Daten
| CAS No. | 120511-72-0 |
|---|---|
| Summenformel | C15H18N2 |
| Durchschnittliche Molmasse | 226,32 g/mol |
| Monoisotopische Masse | 226,14699858 g/mol |
| SMILES | Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1 |
| InChIKey | SJECEXNMZXMXNE-UHFFFAOYSA-N |
| PubChem CID | 16005484 |
| EC No. | 427-220-3 |
| DTXSID | DTXSID40581005 |
Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 47,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 338 |
| Schmelzpunkt | 127-130°C |
| Siedepunkt | 339.1±32.0 °C(Predicted) |
| Dichte | 1.002±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3 |
| InChIKey | SJECEXNMZXMXNE-UHFFFAOYSA-N |
| SMILES | C1(=CC(C)=CC(C(C)(C)C#N)=C1)C(C)(C)C#N |
| CAS Datenbank | 120511-72-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation] |
|---|---|
| Regulatorische Informationen | REACH registered substance: alpha-1,alpha-1,alpha-3,alpha-3,5-pentamethyl-1,3-benzenediacetonitrile (EC: 427-220-3) |
| Hazard Classes and Categories | Skin Irrit. 2 (25%)Acute Tox. 4 (33.3%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2926900005 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-Bis(2-cyanoprop-2-yl)toluene is a labelled intermediate in the synthesis of Anastrozole, an aromatase inhibitor. Used as an antineoplastic.