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2-Butyl-5-chloro-1H-imidazole-4-carbaldehyde
BCFI · 2-BUTYL-4-CHLORO-1H-IMIDAZOLE-5-CARBALDEHYDE · 2-BUTYL-5-CHLORO-1H-IMIDAZOLE-4-CARBALDEHYDE · 2-Butyl-4-Chloro-5-Formyl-1H-Imidazole · 2-Butyl-4-chloroimidazole-5-carboxaldehyde · Losaint-A · ALSTint-A03 · Losartan potassium-1
Identifikatoren & physikalische Daten
| CAS No. | 83857-96-9 |
|---|---|
| Summenformel | C8H11ClN2O |
| Durchschnittliche Molmasse | 186,64 g/mol |
| Monoisotopische Masse | 186,05599065 g/mol |
| SMILES | CCCCc1nc(C=O)c(Cl)[nH]1 |
| InChIKey | JLVIHQCWASNXCK-UHFFFAOYSA-N |
| PubChem CID | 55176 |
| ChEMBL | CHEMBL3933368 |
| EC No. | 410-260-0 |
| DTXSID | DTXSID4075039 |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 154 |
| Schmelzpunkt | 97-100 °C(lit.) |
| Siedepunkt | 384.1±22.0 °C(Predicted) |
| Dichte | 1.240 |
| Dampfdruck | 0.001Pa at 25℃ |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | soluble in methanolslightly soluble |
| Aggregatzustand | Powder to crystal |
| pKa (Säurekonstante) | 8.87±0.10(Predicted) |
| Farbe | Pale Yellow to Brown |
| InChI | 1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11) |
| InChIKey | JLVIHQCWASNXCK-UHFFFAOYSA-N |
| SMILES | CCCCc1nc(C=O)c(Cl)[nH]1 |
| LogP (Verteilungskoeffizient) | 2.5 at 25℃ and pH7.1 |
| Oberflächenspannung | 58.3mN/m at 1.2g/L and 20℃ |
| CAS Datenbank | 83857-96-9(CAS DataBase Reference) |
| EPA chemische Informationen | 2-Butyl-5-chloroimidazole-4-carbaldehyde (83857-96-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH317: May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
|---|---|
| Regulatorische Informationen | Status: Active Update: 04-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10219 |
| Hazard Classes and Categories | Skin Sens. 1 (97.5%)Skin Sens. 1A (100%)Skin sensitisation - category 1 |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | UN 3077 9/PG 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 43-51/53 |
| Gefahrensymbole | Xi,N |
| Sicherheitshinweise (S) | 24-37-61 |
| Gefahrenklasse | IRRITANTAquatic Chronic 2Skin Sens. 1A |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
2-Butyl-4-chloro-5-formylimidazole is an API intermediate used as an intermediate for the anti-hypertensive drug Chlosartan. It can be used in the chemical manufacture of many APIs and advanced intermediates. With the help of this chemical, a number of other chemicals can be manufactured that have further applications in industries such as Losartan manufacturing.
Verwenden
2-Butyl-4-chloro-5-formylimidazole is used for preparation of N-(biphenylylmethyl)imidazoles as angiotensin II antagonists