4-Oxo-6-(2-oxo-5-vinylpyrrolidin-1-yl)hexanoic Acid - CAS 2512190-67-7
Catalog: |
BB075762 |
Product Name: |
4-Oxo-6-(2-oxo-5-vinylpyrrolidin-1-yl)hexanoic Acid |
CAS: |
2512190-67-7 |
Synonyms: |
Vigabatrin Impurity 2 |
IUPAC Name: | 6-(2-ethenyl-5-oxopyrrolidin-1-yl)-4-oxohexanoic acid |
Description: | 4-Oxo-6-(2-oxo-5-vinylpyrrolidin-1-yl)hexanoic Acid is derived from Ethyl Succinoyl Chloride (E818230), which is used in the synthesis of bivalent ligands for D2/D3 dopamine receptors. Also used in the preparation of antimicrobial pyrrolo-isoquinolinones. Vigabatrin Impurity 2 |
Molecular Weight: | 239.27 |
Molecular Formula: | C12H17NO4 |
Canonical SMILES: | C=CC1CCC(=O)N1CCC(=O)CCC(=O)O |
InChI: | InChI=1S/C12H17NO4/c1-2-9-3-5-11(15)13(9)8-7-10(14)4-6-12(16)17/h2,9H,1,3-8H2,(H,16,17) |
InChI Key: | HJZHGIXQBNKRFN-UHFFFAOYSA-N |
Melting Point: | 53 - 56°C |
Solubility: | DMSO (Slightly), Ethyl Acetate (Slightly) |
Appearance: | Colourless Thick Oil to White to Off-White Solid |
Storage: | Refrigerator |
References: | Gogoi, S. et al. ACS Med. Chem. Lett., 3, 991 (2012). |
Complexity: | 337 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 239.11575802 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 239.11575802 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 74.7Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.4 |
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