Ethyl 3-(1H-Imidazol-1-yl)-3-phenylacrylate - CAS 87265-59-6
Catalog: |
BB063333 |
Product Name: |
Ethyl 3-(1H-Imidazol-1-yl)-3-phenylacrylate |
CAS: |
87265-59-6 |
Synonyms: |
Ethyl 3-(1H-imidazol-1-yl)-3-phenylprop-2-enoate; ethyl 3-imidazol-1-yl-3-phenylprop-2-enoate; ethyl 3-(1H-imidazol-1-yl)-3-phenylacrylate |
IUPAC Name: | ethyl 3-imidazol-1-yl-3-phenylprop-2-enoate |
Description: | Ethyl 3-(1H-Imidazol-1-yl)-3-phenylacrylate is an intermediate for the synthesis of 5-Phenyl-3-isoxazolyl Sulfate Potassium (P335470), which is a metabolite of the insecticide Isoxathion (O,O-diethyl O-(5-phenyl-3-isoxazolyl)-phosphorothioate) in the rats. |
Molecular Weight: | 242.27 |
Molecular Formula: | C14H14N2O2 |
Canonical SMILES: | CCOC(=O)C=C(C1=CC=CC=C1)N2C=CN=C2 |
InChI: | InChI=1S/C14H14N2O2/c1-2-18-14(17)10-13(16-9-8-15-11-16)12-6-4-3-5-7-12/h3-11H,2H2,1H3 |
InChI Key: | FTTOBTTWDSJMOD-UHFFFAOYSA-N |
Solubility: | Ether |
Appearance: | Light Brown Solid |
Storage: | -20°C |
References: | Ando, M., et al. Agric. Biol. Chem., 39, 803 (1975). |
Complexity: | 309 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 242.105527694 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 242.105527694 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 44.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 1 |
XLogP3: | 2.1 |
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