5,5-Dimethyl-2,4-oxazolidinedione - CAS 695-53-4
Catalog: |
BB033868 |
Product Name: |
5,5-Dimethyl-2,4-oxazolidinedione |
CAS: |
695-53-4 |
Synonyms: |
5,5-dimethyl-1,3-oxazolidine-2,4-dione |
IUPAC Name: | 5,5-dimethyl-1,3-oxazolidine-2,4-dione |
Description: | 5,5-Dimethyl-2,4-oxazolidinedione (CAS# 695-53-4) is the N-demethylated metabolite of trimethadione (T796155) which is anticonvulsant and antiepileptic agent used in the treatment of pregnant women. |
Molecular Weight: | 129.11 |
Molecular Formula: | C5H7NO3 |
Canonical SMILES: | CC1(C(=O)NC(=O)O1)C |
InChI: | InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8) |
InChI Key: | JYJFNDQBESEHJQ-UHFFFAOYSA-N |
Boiling Point: | 137 °C / 6 mmHg |
Melting Point: | 75-80 °C |
Purity: | 98 % |
Density: | 1.243 g/cm3 |
Appearance: | White crystalline powder |
Storage: | 2-8 °C |
MDL: | MFCD00005379 |
LogP: | 0.36020 |
GHS Hazard Statement: | H302+H312+H332 (61.57%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] |
Precautionary Statement: | P201, P202, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P308+P313, P312, P322, P330, P337+P313, P363, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113336745-A | Method for synthesizing benzothiadiazine dioxide acetanilide derivatives by one-pot method | 20210512 |
US-2021322447-A1 | Transdermal micro-dosing delivery of psychedelics derivatives | 20200416 |
WO-2021209815-A1 | Transdermal micro-dosing delivery of psychedelics derivatives | 20200416 |
US-10980756-B1 | Methods of treatment | 20200316 |
WO-2021188564-A1 | Methods of treating covid-19 with a niclosamide compound | 20200316 |
PMID | Publication Date | Title | Journal |
26311034 | 20151101 | In Utero Exposure to a Cardiac Teratogen Causes Reversible Deficits in Postnatal Cardiovascular Function, But Altered Adaptation to the Burden of Pregnancy | Toxicological sciences : an official journal of the Society of Toxicology |
25446330 | 20141204 | Maternal rat serum concentrations of dimethadione do not explain intra-litter differences in the incidence of dimethadione-induced birth defects, including novel findings in foetal lung | Toxicology |
25239635 | 20141201 | In utero dimethadione exposure causes postnatal disruption in cardiac structure and function in the rat | Toxicological sciences : an official journal of the Society of Toxicology |
23571415 | 20130601 | Structure-based identification of OATP1B1/3 inhibitors | Molecular pharmacology |
22070604 | 20111222 | Benzimidazolones: a new class of selective peroxisome proliferator-activated receptor γ (PPARγ) modulators | Journal of medicinal chemistry |
Complexity: | 173 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 129.042593085 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 129.042593085 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 55.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.1 |
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