5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbohydrazide

• ChemBase ID: 37905
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: c1(noc(c1)c1cc2c(OCO2)cc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1noc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H9N3O4/c12-13-11(15)7-4-9(18-14-7)6-1-2-8-10(3-6)17-5-16-8/h1-4H,5,12H2,(H,13,15)
• InChIKey: XWVQJKDKMKCYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbohydrazide
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbohydrazide
• Synonyms: 5-(1,3-Benzodioxol-5-yl)isoxazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD12028397
• PubChem SID: 161001212
• PubChem CID: 25220765

CALCULATED PROPERTIES

• Acid pKa: 12.272358
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46782827
• LogD (pH = 7.4): 0.46825543
• Log P: 0.4682661
• Molar Refractivity: 61.4711 cm^3
• Polarizability: 24.05216 Å^3
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false