1-Bromopinacolone - CAS 5469-26-1
Catalog: |
BB028776 |
Product Name: |
1-Bromopinacolone |
CAS: |
5469-26-1 |
Synonyms: |
1-bromo-3,3-dimethylbutan-2-one |
IUPAC Name: | 1-bromo-3,3-dimethylbutan-2-one |
Description: | 1-Bromopinacolone (CAS# 5469-26-1) is acts initially as a reversible competitive inhibitor for acetylcholinesterase. It is also a versatile building block for the synthesis of pharmaceutical and chemical Compounds, such as Triadimefon (T767120), and β-(4-Chlorophenoxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol (C375060), acting as fungicide. |
Molecular Weight: | 179.05 |
Molecular Formula: | C6H11BrO |
Canonical SMILES: | CC(C)(C)C(=O)CBr |
InChI: | InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3 |
InChI Key: | SAIRZMWXVJEBMO-UHFFFAOYSA-N |
Boiling Point: | 189-192 °C |
Density: | 1.331 g/cm3 |
MDL: | MFCD00000206 |
LogP: | 1.99650 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111943928-A | Synthesis method and application of stiripentol intermediate impurity and stiripentol impurity | 20200821 |
CN-111943928-B | Synthesis method and application of stiripentol intermediate impurity and stiripentol impurity | 20200821 |
CN-111793033-A | Preparation method of plinabulin intermediate imidazole formaldehyde compound | 20200810 |
WO-2021113795-A1 | Compounds and methods for the treatment of cystic fibrosis | 20191205 |
EP-3822265-A1 | Substituted hydantoinamides as adamts7 antagonists | 20191115 |
PMID | Publication Date | Title | Journal |
22162199 | 20120102 | Design, synthesis and biological evaluation of Trypanosoma brucei trypanothione synthetase inhibitors | ChemMedChem |
21201440 | 20080109 | 3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-yl-meth-yl)-1,3,4-thia-diazol-2-ylsulfan-yl]butan-2-one | Acta crystallographica. Section E, Structure reports online |
Complexity: | 91.2 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 177.99933 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 177.99933 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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