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

• ChemBase ID: 101938
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1c(oc(c1c1ccccc1)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1oc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C11H11N3O2/c1-7-9(8-5-3-2-4-6-8)13-11(16-7)10(15)14-12/h2-6H,12H2,1H3,(H,14,15)
• InChIKey: JNNCHPVZVJVFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33123-86-3
• MDL Number: MFCD01934473
• PubChem SID: 162088268
• PubChem CID: 2739626

CALCULATED PROPERTIES

• Acid pKa: 12.474013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0791281
• LogD (pH = 7.4): 1.079476
• Log P: 1.0794837
• Molar Refractivity: 59.721 cm^3
• Polarizability: 23.29419 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%