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Dimethyl-2-aminoterephthalat
DIMETHYL 2-AMINOTEREPHTHALATE · 5-NITROISOPHTHALIC ACID DIMETHYL ESTER · 1,4-Benzenedicarboxylic acid, 2-amino-, dimethyl ester · TIMTEC-BB SBB000481 · LABOTEST-BB LT00052809 · DIMETHYL AMINOTEREPHTHALATE · DIMETHYLNITROISOPHTHALATE-5 · Dithyl 2-Aminoterephthalate
Identifikatoren & physikalische Daten
| CAS No. | 5372-81-6 |
|---|---|
| Summenformel | C10H11NO4 |
| Durchschnittliche Molmasse | 209,2 g/mol |
| Monoisotopische Masse | 209,06880783 g/mol |
| SMILES | COC(=O)c1ccc(C(=O)OC)c(N)c1 |
| InChIKey | DSSKDXUDARIMTR-UHFFFAOYSA-N |
| PubChem CID | 79336 |
| ChEMBL | CHEMBL1336047 |
| EC No. | 226-364-2 |
| DTXSID | DTXSID5022225 |
| Lokaler Name | Dimethyl-2-aminoterephthalat |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 254 |
| Schmelzpunkt | 127-130 °C (lit.) |
| Siedepunkt | 348.55°C (rough estimate) |
| Dichte | 0.53 g/cm3 (23℃) |
| Dampfdruck | 0.007Pa at 20℃ |
| Brechungsindex | 1.5400 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 0.04g/l insolubleInsoluble in water. |
| pKa (Säurekonstante) | 1.26±0.10(Predicted) |
| Aggregatzustand | Powder or Crystals |
| Farbe | Beige or yellow to light green to brownish |
| pH | 6.9 (10g/l, H2O, 20℃) |
| BRN | 2808505 |
| Stabilität | Stable under recommended storage conditions., Stable Under Recommended Storage C |
| InChI | 1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3 |
| InChIKey | DSSKDXUDARIMTR-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccc(c(N)c1)C(=O)OC |
| LogP (Verteilungskoeffizient) | 2.32 at 23℃ and pH7 |
| CAS Datenbank | 5372-81-6(CAS DataBase Reference) |
| NIST chemische Informationen | Aminoterephthalic acid, dimethyl ester(5372-81-6) |
| EPA chemische Informationen | Dimethyl 2-aminoterephthalate (5372-81-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.6% (1 of 174) of reports.WarningH315 (35.1%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 174 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 07-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/106511,4-Benzenedicarboxylic acid, 2-amino-, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (35.1%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29224995 |
| RTECS-Nr. | CZ4340000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-22-36/37 |
| Lagerklasse | 13 - Non Combustible Solids |
| Gefahrenklasse | Aquatic Chronic 2 |
Anwendungen & Verwendung
Verwenden
Dimethyl aminoterephthalate is used in the preparation of imidazotetrazinones as probes for the action of temozolomide. It is also used to prepare aminoquinazolines with neurokinin-2 receptor antagonist activity.