2-Benzoxazolinone - CAS 59-49-4
Catalog: |
BB030406 |
Product Name: |
2-Benzoxazolinone |
CAS: |
59-49-4 |
Synonyms: |
2(3H)-Benzoxazolone; 2-Hydroxybenzoxazole; 1,3-Benzoxazol-2(3H)-one; benzoxazolin-2-one; NSC 3812; 1,2-Dihydrobenzoxazol-2-one; 2(3H)-Benzoxazolinone; 2,3-Dihydro-1,3-benzoxazol-2-one; 2-Benzoxazolol; 2-Oxo-2,3-dihydrobenzoxazole; Benzo[d]oxazol-2(3H)-one; Carbamic acid, (2-hydroxyphenyl)-, γ-lactone |
Related CAS: | 5347-62-6 (Deleted CAS) 144220-92-8 (Deleted CAS)
|
IUPAC Name: | 3H-1,3-benzoxazol-2-one |
Description: | 2-Benzoxazolinone is an anti-leishmanial agent with an LC50 of 40 μg/mL against L. donovani. |
Molecular Weight: | 135.12 |
Molecular Formula: | C7H5NO2 |
Canonical SMILES: | C1=CC=C2C(=C1)NC(=O)O2 |
InChI: | InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) |
InChI Key: | ASSKVPFEZFQQNQ-UHFFFAOYSA-N |
Boiling Point: | 335°C |
Melting Point: | 137-139°C |
Purity: | 98.0% |
Density: | 1.323±0.06 g/cm3 |
Solubility: | Soluble in DMSO (Slightly), Methanol (Slightly) |
Appearance: | Off-white to Grey Solid |
Storage: | Store at -20°C |
MDL: | MFCD00005716 |
LogP: | 1.12110 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112778141-A | Preparation method of 2-amino-5-nitrophenol | 20210122 |
CN-112625033-A | Fluorescent probe for detecting amine compound gas | 20201221 |
CN-112574136-A | Structure, preparation method and application of a series of benzoxazolone derivatives | 20201208 |
CN-112480019-A | 2-benzoxazolone derivative of acanthus ilicifolius alkaloid in marine mangrove, and preparation method and application thereof | 20201127 |
CN-112501061-A | Microbial agent for wheat planting | 20201127 |
PMID | Publication Date | Title | Journal |
29324338 | 20180210 | Identification of novel 2-benzoxazolinone derivatives with specific inhibitory activity against the HIV-1 nucleocapsid protein | European journal of medicinal chemistry |
27208123 | 20160715 | Metabolic Pathway Involved in 6-Chloro-2-Benzoxazolinone Degradation by Pigmentiphaga sp. Strain DL-8 and Identification of the Novel Metal-Dependent Hydrolase CbaA | Applied and environmental microbiology |
26745766 | 20160623 | Development of Autotaxin Inhibitors: An Overview of the Patent and Primary Literature | Journal of medicinal chemistry |
23300119 | 20130201 | PF-8380 and closely related analogs: synthesis and structure-activity relationship towards autotaxin inhibition and glioma cell viability | Archiv der Pharmazie |
22884355 | 20120915 | Design, synthesis and structure-activity relationships of novel benzoxazolone derivatives as 18 kDa translocator protein (TSPO) ligands | Bioorganic & medicinal chemistry |
Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 135.032028402 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 135.032028402 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 38.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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Benzoxazole/Benzothiazole
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