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

• ChemBase ID: 812114
• Molecular Formular: C13H14BrN3
• Molecular Mass: 292.17436
• Monoisotopic Mass: 291.03710946
• SMILES: c1cc2c(cc1Br)ccc(n2)N1CCNCC1
• Canonical SMILES: Brc1ccc2c(c1)ccc(n2)N1CCNCC1
• InChI: InChI=1S/C13H14BrN3/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: MKIHFWMBAKJYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 124782-95-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.099845804
• LogD (pH = 7.4): 1.6645004
• Log P: 3.0662262
• Molar Refractivity: 73.0996 cm^3
• Polarizability: 28.905369 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%