HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 2540Erstellt: 26. Oktober 2026
Candesartan Cilexetil
Atacand · Candesartan cilexeti · Blopress · Candesartan cilexetil for peak identification · tcv116 · exetiL · TCY 116 · Candestartan
https://huagongshe.com/de/chemical/2540
Identifikatoren & physikalische Daten
| CAS No. | 145040-37-5 |
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| Summenformel | C33H34N6O6 |
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| Durchschnittliche Molmasse | 610,7 g/mol |
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| SMILES | CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
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| InChIKey | GHOSNRCGJFBJIB-UHFFFAOYSA-N |
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| PubChem CID | 2540 |
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| ChEMBL | CHEMBL1014 |
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| ChEBI | CHEBI:3348 |
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| EC No. | 627-030-2 |
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| DTXSID | DTXSID5020239 |
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Chemische & physikalische Eigenschaften
| XLogP | 7 |
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| Polarare Oberfläche (TPSA) | 143 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 10 |
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| Frei drehbare Bindungen | 13 |
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| Schwere Atome | 45 |
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| Formalladung | 0 |
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| Komplexität | 962 |
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| Arzneimittel | PharmaceuticalsPharmaceuticals -> Used in Switzerland |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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| Collision Cross Section | 242.2 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID5020239]241.5 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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| Schmelzpunkt | 168-170C |
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| Siedepunkt | 843.3±75.0 °C(Predicted) |
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| Dichte | 1.37±0.1 g/cm3(Predicted) |
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| Lagerbedingungen | 2-8°C |
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| Löslichkeit | DMSO: ≥15mg/mL |
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| pKa (Säurekonstante) | pKa 3.55 (H2O t=25.0 I=0.025) (Uncertain)5.91(H2O t=25.0 I=0.025) (Uncertain) |
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| Aggregatzustand | powder |
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| Farbe | white to beige |
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| Merck | 14,1739 |
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| BCS Class | 2 |
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| Hauptanwendungen | pharmaceutical (small molecule) |
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| InChIKey | GHOSNRCGJFBJIB-UHFFFAOYSA-N |
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| SMILES | C1(OCC)N(CC2=CC=C(C3=CC=CC=C3C3=NNN=N3)C=C2)C2=C(C(OC(OC(OC3CCCCC3)=O)C)=O)C=CC=C2N=1 |
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| CAS Datenbank | 145040-37-5(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.5% (1 of 197) of reports.DangerH302 (26.9%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, 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 197 reports by companies from 20 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. 4 (26.9%) |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Candesartan cilexetilvLess-DILI-concern3Adverse reactionsDOI:10.1016/j.drudis.2016.02.015 |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29339953 |
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| RTECS-Nr. | DD6672500 |
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| R-Sätze (R) | 20/21/22-36/37/38-50-48/20-61 |
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| Toxizität | dog,LD50,oral,> 2gm/kg (2000mg/kg),Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 42, Pg. 406, 2000. |
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| Gefahrensymbole | Xn,N,T |
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| Sicherheitshinweise (S) | 26-36-61-45-53 |
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| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
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| Gefahrenklasse | Repr. 1BSTOT RE 2 Oral |
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