4-(piperazin-1-yl)quinoline

• ChemBase ID: 813069
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1cc2c(cc1)c(ccn2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ccnc2c1cccc2
• InChI: InChI=1S/C13H15N3/c1-2-4-12-11(3-1)13(5-6-15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
• InChIKey: CGSWRHKBLLDUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)quinoline
• IUPAC Traditional name: 4-(piperazin-1-yl)quinoline
• Synonyms: 4-PIPERAZIN-1-YL-QUINOLINE

Database IDs

• CAS Number: 118306-89-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5775404
• LogD (pH = 7.4): -0.3530673
• Log P: 1.7030159
• Molar Refractivity: 65.1633 cm^3
• Polarizability: 26.310146 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%