Methyl 3-amino-4-methylbenzoate
NILOTINIB RELATED COMPOUND B · 3-AMINO-4-METHYLBENZOIC ACID METHYL ESTER · AKOS BB-3092 · 3-Amino-p-toluic · Compound Fr13901 · Methyl 3-amino-4-met · Nilotinib Impurity 25 · LABOTEST-BB LT00848257
Identifikatoren & physikalische Daten
| CAS No. | 18595-18-1 |
|---|---|
| Summenformel | C9H11NO2 |
| Durchschnittliche Molmasse | 165,19 g/mol |
| Monoisotopische Masse | 165,07897859 g/mol |
| SMILES | COC(=O)c1ccc(C)c(N)c1 |
| InChIKey | YEPWCJHMSVABPQ-UHFFFAOYSA-N |
| PubChem CID | 337778 |
| ChEBI | CHEBI:194906 |
| EC No. | 606-067-8 |
| DTXSID | DTXSID90320269 |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 170 |
| Schmelzpunkt | 113-117 °C(lit.) |
| Siedepunkt | 296.3±20.0 °C(Predicted) |
| Dichte | 1.132±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 3.31±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to cream |
| BRN | 2088611 |
| InChI | InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3 |
| InChIKey | YEPWCJHMSVABPQ-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=C(C)C(N)=C1 |
| LogP (Verteilungskoeffizient) | 1.7 at 22℃ and pH7 |
| CAS Datenbank | 18595-18-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (95.7%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 28-03-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7542 |
| Hazard Classes and Categories | Skin Irrit. 2 (95.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29224999 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
Methyl 3-amino-4-methylbenzoate is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Verwenden
Methyl 3-Amino-4-methylbenzoate is used as a reagent in the synthesis of perfluoroalkylated indoles which are very useful in drug development. It was also used in the preparation of 4-(pyrimidin-2-ylamino) benzamide derivatives which are designed as inhibitors of hedgehog signalling pathway (target of cancer treatment).
Herstellung & Synthese
synthetische
Synthesis of Methyl 3-amino-4-methylbenzoate: Nitro ester Methyl 4-methyl-3-nitrobenzoate (80 g, 0.410 mol) was subjected to hydrogenation in a Parr shaker in MeOH using Raney Ni as the catalyst (5 g, 20 mol %) at 50 psi for 8 hours. The catalyst was filtered off, washed thoroughly with MeOH and the combined filtrates concentrated under reduced pressure to furnish a yellow solid (65.0 g). Yield : 96% Mp : 114-5°C (lit.14 Mp 116°C)