HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 69550Erstellt: 26. Oktober 2026
Theophyllin-7-ylessigsure
ACEFYLLINE · CAFFEINE CARBOXYLIC ACID · acephylline · 7-THEOPHYLLINE ACETIC ACID · AKOS BBS-00003810 · Theophylline-7-aceti · acetyloxytheophylline · N-7-Theophyllineacetic
https://huagongshe.com/de/chemical/69550
Identifikatoren & physikalische Daten
| CAS No. | 652-37-9 |
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| Summenformel | C9H10N4O4 |
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| Durchschnittliche Molmasse | 238,2 g/mol |
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| Monoisotopische Masse | 238,0702048 g/mol |
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| SMILES | Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O |
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| InChIKey | HCYFGRCYSCXKNQ-UHFFFAOYSA-N |
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| PubChem CID | 69550 |
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| ChEMBL | CHEMBL70246 |
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| ChEBI | CHEBI:94615 |
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| EC No. | 211-490-2 |
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| DTXSID | DTXSID6057796 |
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| Lokaler Name | Theophyllin-7-ylessigsure |
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Chemische & physikalische Eigenschaften
| XLogP | -0,8 |
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| Polarare Oberfläche (TPSA) | 95,7 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 5 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 17 |
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| Formalladung | 0 |
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| Komplexität | 385 |
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| Arzneimittel | Pharmaceuticals -> Brochodilators |
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| Schmelzpunkt | 270-272 °C |
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| Siedepunkt | 269-271 C |
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| Dichte | 1+-.0.1 g/cm3(Predicted) |
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| Lagerbedingungen | Inert atmosphere,Room Temperature |
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| Löslichkeit | DMSO (Slightly) |
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| Aggregatzustand | Solid |
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| pKa (Säurekonstante) | 3.72±0.10(Predicted) |
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| Farbe | White |
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| Merck | 14,24 |
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| BRN | 279221 |
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| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING |
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| LogP (Verteilungskoeffizient) | -0.490 (est) |
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| CAS Datenbank | 652-37-9(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 16.9% (11 of 65) of reports.WarningH302 (16.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 65 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Status: Active Update: 10-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18912 |
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| Hazard Classes and Categories | Acute Tox. 4 (16.9%) |
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| Wassergefährdungsklasse (WGK) | 2 |
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| Zollcode | 2939.59.0000 |
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| RTECS-Nr. | UO7451300 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36 |
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