5-methyl-N'-[(1E)-phenylmethylidene]-1,2-oxazole-3-carbohydrazide

• ChemBase ID: 173864
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c1(cc(no1)C(=O)N/N=C/c1ccccc1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N/N=C/c1ccccc1
• InChI: InChI=1S/C12H11N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-8H,1H3,(H,14,16)/b13-8+
• InChIKey: RKVTXLNPABCANZ-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N'-[(1E)-phenylmethylidene]-1,2-oxazole-3-carbohydrazide
• IUPAC Traditional name: 5-methyl-N'-[(1E)-phenylmethylidene]-1,2-oxazole-3-carbohydrazide
• Synonyms: 5-Methyl-3-isoxazolecarboxylic Acid (Phenylmethylene)hydrazide; 5-Methyl-3-isoxazolecarboxylic Acid Benzylidenehydrazide

Database IDs

• CAS Number: 91397-11-4
• PubChem SID: 164229774
• PubChem CID: 71750408

CALCULATED PROPERTIES

• Acid pKa: 10.9785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9130366
• LogD (pH = 7.4): 1.9129896
• Log P: 1.9130918
• Molar Refractivity: 64.4552 cm^3
• Polarizability: 23.096308 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M315020

Isocarboxazid intermediate.

REFERENCES

• Gardner, T., et al.: J. Med. Pharm. Chem., 2, 133 (1960)