2-(furan-2-yl)-5-(piperazin-1-yl)-1,3-oxazole-4-carbonitrile

• ChemBase ID: 254895
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c1(c(nc(o1)c1occc1)C#N)N1CCNCC1
• Canonical SMILES: N#Cc1nc(oc1N1CCNCC1)c1ccco1
• InChI: InChI=1S/C12H12N4O2/c13-8-9-12(16-5-3-14-4-6-16)18-11(15-9)10-2-1-7-17-10/h1-2,7,14H,3-6H2
• InChIKey: HFDRFJPQTZSDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-(piperazin-1-yl)-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 2-(furan-2-yl)-5-(piperazin-1-yl)-1,3-oxazole-4-carbonitrile
• Synonyms: 2-(2-furyl)-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile

Database IDs

• MDL Number: MFCD09971365
• PubChem SID: 164310805
• PubChem CID: 28819011

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9712757
• LogD (pH = 7.4): -0.3357366
• Log P: 0.9035071
• Molar Refractivity: 74.0468 cm^3
• Polarizability: 24.637333 Å^3
• Polar Surface Area: 78.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.623

Product Information

• Purity: 95%