Ethyl 4-bromobutyrate - CAS 2969-81-5
Catalog: |
BB020286 |
Product Name: |
Ethyl 4-bromobutyrate |
CAS: |
2969-81-5 |
Synonyms: |
ethyl 4-bromobutanoate |
IUPAC Name: | ethyl 4-bromobutanoate |
Description: | Ethyl 4-bromobutyrate (CAS# 2969-81-5) is a building block which has been used as a reactant for the preparation of firefly luciferase inhibitor-conjugated peptide derivatives. |
Molecular Weight: | 195.05 |
Molecular Formula: | C6H11BrO2 |
Canonical SMILES: | CCOC(=O)CCCBr |
InChI: | InChI=1S/C6H11BrO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3 |
InChI Key: | XBPOBCXHALHJFP-UHFFFAOYSA-N |
Boiling Point: | 80-82 °C (10 mmHg) |
Purity: | 99 % |
Density: | 1.363 g/cm3 |
Appearance: | Clear colorless to yellow liquid |
MDL: | MFCD00000259 |
LogP: | 1.72460 |
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 |
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PMID | Publication Date | Title | Journal |
22463689 | 20120411 | Replacing conventional carbon nucleophiles with electrophiles: nickel-catalyzed reductive alkylation of aryl bromides and chlorides | Journal of the American Chemical Society |
22065827 | 20111001 | 4,4'-[p-Phenyl-enebis(-oxy)]dibutanoic acid | Acta crystallographica. Section E, Structure reports online |
21754375 | 20110501 | 4,4'-[4,4'-Sulfonyl-bis-(p-phenyl-ene-oxy)]dibutanoic acid | Acta crystallographica. Section E, Structure reports online |
15080615 | 20040421 | Enzyme-linked immunosorbent assay development for the beta-adrenergic agonist zilpaterol | Journal of agricultural and food chemistry |
12398156 | 20020501 | Central nervous system activity of new pyrimidine-8-on[2,1-f]theophylline-9-alkylcarboxylic acids derivatives | Polish journal of pharmacology |
Complexity: | 83.1 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 193.99424 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 193.99424 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 26.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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