5-hydrazinyl-2-(propan-2-yl)-1,3-oxazole-4-carbonitrile

• ChemBase ID: 120616
• Molecular Formular: C7H10N4O
• Molecular Mass: 166.1805
• Monoisotopic Mass: 166.08546096
• SMILES: c1(c(oc(n1)C(C)C)NN)C#N
• Canonical SMILES: NNc1oc(nc1C#N)C(C)C
• InChI: InChI=1S/C7H10N4O/c1-4(2)6-10-5(3-8)7(11-9)12-6/h4,11H,9H2,1-2H3
• InChIKey: TUVDYQNESAKVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-2-(propan-2-yl)-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-hydrazinyl-2-isopropyl-1,3-oxazole-4-carbonitrile
• Synonyms: 5-hydrazinyl-2-isopropyloxazole-4-carbonitrile; 5-hydrazinyl-2-(propan-2-yl)-1,3-oxazole-4-carbonitrile

Database IDs

• MDL Number: MFCD03444384
• PubChem SID: 162214969
• PubChem CID: 933895

CALCULATED PROPERTIES

• Acid pKa: 14.511411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79341596
• LogD (pH = 7.4): 0.7946221
• Log P: 1.0046042
• Molar Refractivity: 44.7191 cm^3
• Polarizability: 16.212643 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%