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HCID 76859Erstellt: 27. Oktober 2026
1,3-Dihydro-1,3-dioxo-2H-isoindol-2-propionsure
N-Phthaloyl-β-alanine · 3-(1,3-dioxoisoindolin-2-yl)propanoic acid · 3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONIC ACID · Pht-β-Ala · Pht-b-Ala-OH · PHT-BETA-ALA-OH · ASISCHEM W79449 · AKOS BBS-00000841
https://huagongshe.com/de/chemical/76859
Identifikatoren & physikalische Daten
| CAS No. | 3339-73-9 |
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| Summenformel | C11H9NO4 |
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| Durchschnittliche Molmasse | 219,19 g/mol |
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| Monoisotopische Masse | 219,05315777 g/mol |
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| SMILES | O=C(O)CCN1C(=O)c2ccccc2C1=O |
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| InChIKey | DXXHRZUOTPMGEH-UHFFFAOYSA-N |
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| PubChem CID | 76859 |
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| ChEMBL | CHEMBL79589 |
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| EC No. | 222-083-4 |
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| DTXSID | DTXSID70187019 |
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| Lokaler Name | 1,3-Dihydro-1,3-dioxo-2H-isoindol-2-propionsure |
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Chemische & physikalische Eigenschaften
| XLogP | 1 |
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| Polarare Oberfläche (TPSA) | 74,7 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 3 |
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| Schwere Atome | 16 |
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| Formalladung | 0 |
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| Komplexität | 315 |
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| Schmelzpunkt | 151 °C |
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| Siedepunkt | 423.4±28.0 °C(Predicted) |
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| Dichte | 1.448±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Löslichkeit | soluble in Methanol |
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| pKa (Säurekonstante) | 4.30±0.10(Predicted) |
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| Aggregatzustand | Crystalline Powder |
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| Farbe | White |
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| BRN | 15570 |
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| InChI | InChI=1S/C11H9NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-4H,5-6H2,(H,13,14) |
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| InChIKey | DXXHRZUOTPMGEH-UHFFFAOYSA-N |
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| SMILES | C1(=O)C2=C(C=CC=C2)C(=O)N1CCC(O)=O |
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| CAS Datenbank | 3339-73-9(CAS DataBase Reference) |
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| NIST chemische Informationen | 2H-isoindole-2-propanoic acid, 1,3-dihydro-1,3-dioxo-(3339-73-9) |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 3 (11.1%) |
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| Zollcode | 29251900 |
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| R-Sätze (R) | 36/37/38-22 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36/37/39-24/25 |
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| Gefahrenklasse | IRRITANT |
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