14593-25-0 Purity
95%
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Specification
The molecular formula is C7H6N2O2.
The molecular weight is 150.13 g/mol.
The synonyms include 14733-77-8, 5-Aminobenzo[d]oxazol-2(3H)-one, 2(3H)-Benzoxazolone, 5-amino-, 5-amino-1,3-benzoxazol-2(3H)-one, and 5-amino-3H-1,3-benzoxazol-2-one.
The IUPAC name is 5-amino-3H-1,3-benzoxazol-2-one.
The InChI is InChI=1S/C7H6N2O2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10).
The InChIKey is GJXXUHGUCBUXSL-UHFFFAOYSA-N.
The canonical SMILES is C1=CC2=C(C=C1N)NC(=O)O2.
The CAS number is 14733-77-8.
The XLogP3 value is 0.5.
It has 3 hydrogen bond acceptors.
Reference: [1]Patent: WO2012/59932,2012,A1 .Location in patent: Page/Page column 165
Reference: [1] Journal of Medicinal Chemistry, 1967, vol. 10, p. 408 - 410
Reference: [1]Journal of the American Chemical Society,1958,vol. 80,p. 1662
Reference: [1]Chemische Berichte,1960,vol. 93,p. 1331 - 1339
* For details of the synthesis route, please refer to the original source to ensure accuracy.