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

• ChemBase ID: 812589
• Molecular Formular: C13H14BrN3
• Molecular Mass: 292.17436
• Monoisotopic Mass: 291.03710946
• SMILES: c1cc2c(cc1Br)c(ccn2)N1CCNCC1
• Canonical SMILES: Brc1ccc2c(c1)c(ccn2)N1CCNCC1
• InChI: InChI=1S/C13H14BrN3/c14-10-1-2-12-11(9-10)13(3-4-16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
• InChIKey: BBICIXDOMKPLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(piperazin-1-yl)quinoline
• IUPAC Traditional name: 6-bromo-4-(piperazin-1-yl)quinoline
• Synonyms: 6-BROMO-4-(PIPERAZIN-1-YL)QUINOLINE

Database IDs

• CAS Number: 474707-24-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.651306
• LogD (pH = 7.4): 0.8660573
• Log P: 2.4717686
• Molar Refractivity: 72.7861 cm^3
• Polarizability: 28.903952 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%