7-bromo-4-(piperazin-1-yl)quinoline

• ChemBase ID: 813070
• Molecular Formular: C13H14BrN3
• Molecular Mass: 292.17436
• Monoisotopic Mass: 291.03710946
• SMILES: c1(cc2c(cc1)c(ccn2)N1CCNCC1)Br
• Canonical SMILES: Brc1ccc2c(c1)nccc2N1CCNCC1
• InChI: InChI=1S/C13H14BrN3/c14-10-1-2-11-12(9-10)16-4-3-13(11)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
• InChIKey: PTQFNLSRKXEDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-(piperazin-1-yl)quinoline
• IUPAC Traditional name: 7-bromo-4-(piperazin-1-yl)quinoline
• Synonyms: 7-BROMO-4-(PIPERAZIN-1-YL)QUINOLINE

Database IDs

• CAS Number: 927800-44-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6922053
• LogD (pH = 7.4): 0.8214072
• Log P: 2.4717686
• Molar Refractivity: 72.7861 cm^3
• Polarizability: 28.904312 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%