5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide

• ChemBase ID: 40979
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C11H11N3O2/c1-7-9(11(15)13-12)10(14-16-7)8-5-3-2-4-6-8/h2-6H,12H2,1H3,(H,13,15)
• InChIKey: NVDQWXGHTJREBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
• IUPAC Traditional name: 5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
• Synonyms: 5-Methyl-3-phenyl-4-isoxazolecarbohydrazide

Database IDs

• CAS Number: 18336-75-9
• MDL Number: MFCD00119108
• PubChem SID: 162045742
• PubChem CID: 727924

CALCULATED PROPERTIES

• Acid pKa: 13.302471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1240733
• LogD (pH = 7.4): 1.1245857
• Log P: 1.1245928
• Molar Refractivity: 60.9764 cm^3
• Polarizability: 23.290426 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%