6-iodo-2-(piperazin-1-yl)quinoline

• ChemBase ID: 812110
• Molecular Formular: C13H14IN3
• Molecular Mass: 339.17483
• Monoisotopic Mass: 339.02324546
• SMILES: c1cc2c(cc1I)ccc(n2)N1CCNCC1
• Canonical SMILES: Ic1ccc2c(c1)ccc(n2)N1CCNCC1
• InChI: InChI=1S/C13H14IN3/c14-11-2-3-12-10(9-11)1-4-13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
• InChIKey: BZVOKNDAJHHFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2-(piperazin-1-yl)quinoline
• IUPAC Traditional name: 6-iodo-2-(piperazin-1-yl)quinoline
• Synonyms: 6-IODO-2-PIPERAZIN-1-YL-QUINOLINE

Database IDs

• CAS Number: 296759-25-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25989938
• LogD (pH = 7.4): 1.8244652
• Log P: 3.226418
• Molar Refractivity: 78.8393 cm^3
• Polarizability: 31.200968 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%