Voriconazole Impurity 3 - CAS 188416-28-6
Catalog: |
BB046751 |
Product Name: |
Voriconazole Impurity 3 |
CAS: |
188416-28-6 |
Synonyms: |
6-(1-Bromoethyl)-4-chloro-5-fluoropyrimidine; 4-chloro-5-fluoro-6-(1-bromoethyl)-pyrimidine |
IUPAC Name: | 4-(1-bromoethyl)-6-chloro-5-fluoropyrimidine |
Description: | One of the impurities of Voriconazole, which has been found to be an ergosterol biosynthesis inhibitor and could be used as an antifungal agent. |
Molecular Weight: | 239.47 |
Molecular Formula: | C6H5BrClFN2 |
Canonical SMILES: | CC(C1=C(C(=NC=N1)Cl)F)Br |
InChI: | InChI=1S/C6H5BrClFN2/c1-3(7)5-4(9)6(8)11-2-10-5/h2-3H,1H3 |
InChI Key: | AAESVRBYUDTWKH-UHFFFAOYSA-N |
Boiling Point: | 257.8±35.0 °C (Predicted) |
Purity: | > 98 % |
Density: | 1.725±0.06 g/cm3 (Predicted) |
Appearance: | Solid |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 138 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 237.93087 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 237.93087 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 25.8 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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