2H-1,4-Benzoxazin-3(4H)-one - CAS 5466-88-6
Catalog: |
BB028761 |
Product Name: |
2H-1,4-Benzoxazin-3(4H)-one |
CAS: |
5466-88-6 |
Synonyms: |
4H-1,4-benzoxazin-3-one; 4H-1,4-benzoxazin-3-one |
IUPAC Name: | 4H-1,4-benzoxazin-3-one |
Description: | 2H-1,4-Benzoxazin-3(4H)-one (CAS# 5466-88-6) is used to prepare benzoxazinone/benzothiazinone analogs of fluconazole with antifungal and anti-Candida activities. It is used to synthesize 1,4-benzoxazine derivatives with vasorelaxant activities. |
Molecular Weight: | 149.15 |
Molecular Formula: | C8H7NO2 |
Canonical SMILES: | C1C(=O)NC2=CC=CC=C2O1 |
InChI: | InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10) |
InChI Key: | QRCGFTXRXYMJOS-UHFFFAOYSA-N |
Boiling Point: | 337.7 °C at 760 mmHg |
Density: | 1.244 g/cm3 |
MDL: | MFCD00158536 |
LogP: | 1.15550 |
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 |
Publication Number | Title | Priority Date |
US-2021188807-A1 | Compounds active towards nuclear receptors | 20191220 |
US-2021188828-A1 | Compounds active towards nuclear receptors | 20191220 |
US-2021188857-A1 | Sos1 inhibitors | 20191220 |
WO-2021124277-A1 | Compounds active towards nuclear receptors | 20191220 |
WO-2021124279-A1 | Compounds active towards nuclear receptors | 20191220 |
PMID | Publication Date | Title | Journal |
23096683 | 20121004 | In silico characterization of three two-component systems of Ehrlichia canis and evaluation of a natural plant-derived inhibitor | Genetics and molecular research : GMR |
22070646 | 20120101 | A specialist root herbivore exploits defensive metabolites to locate nutritious tissues | Ecology letters |
22137848 | 20120101 | Synthesis of 2H-benzo[b][1,4]oxazin-3(4H)-one derivatives as platelet aggregation inhibitors | Bioorganic & medicinal chemistry letters |
22074142 | 20111222 | Identification of benzoxazin-3-one derivatives as novel, potent, and selective nonsteroidal mineralocorticoid receptor antagonists | Journal of medicinal chemistry |
21862183 | 20111001 | Synthesis and pharmacological evaluations of novel 2H-benzo[b][1,4]oxazin-3(4H)-one derivatives as a new class of anti-cancer agents | European journal of medicinal chemistry |
Complexity: | 170 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 149.047678466 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 149.047678466 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 38.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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