3-(Ethoxycarbonyl)-4-methyl-2-furanpropanoic Acid Ethyl Ester - CAS 181866-83-1
Catalog: |
BB066010 |
Product Name: |
3-(Ethoxycarbonyl)-4-methyl-2-furanpropanoic Acid Ethyl Ester |
CAS: |
181866-83-1 |
Synonyms: |
Ethyl 2-(3-ethoxy-3-oxopropyl)-4-methylfuran-3-carboxylate; 3-(Ethoxycarbonyl)-4-methyl-2-furanpropanoic Acid Ethyl Ester |
IUPAC Name: | ethyl 2-(3-ethoxy-3-oxopropyl)-4-methylfuran-3-carboxylate |
Description: | 3-(Ethoxycarbonyl)-4-methyl-2-furanpropanoic Acid Ethyl Ester is an intermediate in the synthesis of CMPF (C595002), a drug-binding inhibitor which is also a constituent of urine. CMPF can inhibit specific T4 binding in serum by increasing the free concentration of direct competitors. |
Molecular Weight: | 254.28 |
Molecular Formula: | C13H18O5 |
Canonical SMILES: | CCOC(=O)CCC1=C(C(=CO1)C)C(=O)OCC |
InChI: | InChI=1S/C13H18O5/c1-4-16-11(14)7-6-10-12(9(3)8-18-10)13(15)17-5-2/h8H,4-7H2,1-3H3 |
InChI Key: | VMRAVXPCPVDTPW-UHFFFAOYSA-N |
Solubility: | Chloroform (Slightly), Ethyl Acetate (Slightly) |
Appearance: | Clear Colourless Oil |
Storage: | 4°C |
References: | Costigan, M. G., et al. J. Pharma. Pharmacol., 48, 635 (1996). |
Complexity: | 289 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 254.11542367 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 254.11542367 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 65.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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