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

• ChemBase ID: 812115
• Molecular Formular: C13H14ClN3
• Molecular Mass: 247.72336
• Monoisotopic Mass: 247.08762514
• SMILES: c1cc2c(cc1Cl)ccc(n2)N1CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)N1CCNCC1
• InChI: InChI=1S/C13H14ClN3/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: GSFXEINORRSYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78060-46-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06417417
• LogD (pH = 7.4): 1.5011097
• Log P: 2.901518
• Molar Refractivity: 70.2816 cm^3
• Polarizability: 28.11149 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%