5-hydrazinyl-2-phenyl-1,3-oxazole-4-carbonitrile

• ChemBase ID: 265267
• Molecular Formular: C10H8N4O
• Molecular Mass: 200.19672
• Monoisotopic Mass: 200.0698109
• SMILES: c1(c(oc(n1)c1ccccc1)NN)C#N
• Canonical SMILES: NNc1oc(nc1C#N)c1ccccc1
• InChI: InChI=1S/C10H8N4O/c11-6-8-10(14-12)15-9(13-8)7-4-2-1-3-5-7/h1-5,14H,12H2
• InChIKey: QIRKRPUTAYTVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-2-phenyl-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-hydrazinyl-2-phenyl-1,3-oxazole-4-carbonitrile
• Synonyms: 5-hydrazinyl-2-phenyl-1,3-oxazole-4-carbonitrile

Database IDs

• MDL Number: MFCD01409298
• PubChem SID: 164321177
• PubChem CID: 4078898

CALCULATED PROPERTIES

• Acid pKa: 14.473746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4561813
• LogD (pH = 7.4): 1.4573762
• Log P: 1.6627876
• Molar Refractivity: 66.1786 cm^3
• Polarizability: 20.986822 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%