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

• ChemBase ID: 256052
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: c1(c(nc(o1)C1CC1)C#N)N1CCNCC1
• Canonical SMILES: N#Cc1nc(oc1N1CCNCC1)C1CC1
• InChI: InChI=1S/C11H14N4O/c12-7-9-11(15-5-3-13-4-6-15)16-10(14-9)8-1-2-8/h8,13H,1-6H2
• InChIKey: JLLXXMHLWVMUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686734
• PubChem SID: 164311962
• PubChem CID: 28819363

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1655824
• LogD (pH = 7.4): -0.53802085
• Log P: 0.7213512
• Molar Refractivity: 58.3942 cm^3
• Polarizability: 22.200935 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.148

Product Information

• Purity: 95%