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N-4-Aminobenzoyl-L-glutaminsure
N-(4-AMINOBENZOYL)-L-GLUTAMIC ACID · 4-AMINOBENZOYLGLUTAMIC ACID · P-AMINOBENZOYL-L-GLUTAMIC ACID · Methotrexate EP Impurity K · N-(P-AMINOBENZOYL)-L-GLUTAMIC ACID · (2S)-2-(4-Aminobenzamido)pentanedioic Acid · (2S)-2-[(4-Aminobenzoyl)amino]pentanedioic Acid · NSC 71042
Identifikatoren & physikalische Daten
| CAS No. | 4271-30-1 |
|---|---|
| Summenformel | C12H14N2O5 |
| Durchschnittliche Molmasse | 266,25 g/mol |
| Monoisotopische Masse | 266,09027155 g/mol |
| SMILES | Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
| InChIKey | GADGMZDHLQLZRI-VIFPVBQESA-N |
| PubChem CID | 196473 |
| ChEMBL | CHEMBL3278332 |
| ChEBI | CHEBI:61114 |
| EC No. | 224-261-7 |
| DTXSID | DTXSID10873641 |
| Lokaler Name | N-4-Aminobenzoyl-L-glutaminsure |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 130 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 350 |
| Schmelzpunkt | ~175 °C (dec.) |
| Siedepunkt | 409.45°C (rough estimate) |
| Dichte | 1.2846 (rough estimate) |
| Brechungsindex | 1.6660 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Store in freezer, under -20°C |
| Löslichkeit | Aqueous Base (Sparingly), Aqueous Acid (Sparingly), DMSO (Sparingly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.50±0.10(Predicted) |
| Farbe | White to Light |
| Merck | 14,426 |
| BRN | 2816320 |
| Stabilität | Hygroscopic |
| Hauptanwendungen | detectionpeptide synthesis |
| InChI | 1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1 |
| InChIKey | GADGMZDHLQLZRI-VIFPVBQESA-N |
| SMILES | Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| CAS Datenbank | 4271-30-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H334 (33.3%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | N-(4-Aminobenzoyl)-L-glutamic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Sens. 1 (33.3%)Resp. Sens. 1 (33.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2924296000 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Major metabolite of 5-Methyltetrahydrofolic Acid