2-(piperazin-1-yl)quinoline

• ChemBase ID: 118733
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1c(N2CCNCC2)ccc2c1cccc2
• Canonical SMILES: N1CCN(CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
• InChIKey: XRXDAJYKGWNHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)quinoline
• IUPAC Traditional name: quipazine
• Synonyms: 2-Piperazin-1-yl-quinoline; 2-(piperazin-1-yl)quinoline

Database IDs

• CAS Number: 4774-24-7
• MDL Number: MFCD00242605
• PubChem SID: 162103176
• PubChem CID: 5011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6823596
• LogD (pH = 7.4): 0.89164394
• Log P: 2.2974734
• Molar Refractivity: 65.4768 cm^3
• Polarizability: 26.31171 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.593

Product Information

• Purity: 95+%; 98%