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

• ChemBase ID: 16866
• Molecular Formular: C13H14ClN3
• Molecular Mass: 247.72336
• Monoisotopic Mass: 247.08762514
• SMILES: c12c(N3CCNCC3)ccnc1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCNCC1
• InChI: InChI=1S/C13H14ClN3/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: DNXNPMDUDGUXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(piperazin-1-yl)quinoline
• IUPAC Traditional name: 7-chloro-4-(piperazin-1-yl)quinoline
• Synonyms: 7-Chloro-4-(piperazin-1-yl)quinoline; 7-Chloro-4-piperazin-1-yl-quinoline; 1-(7-Chloroquinolin-4-yl)piperazine; 7-Chloro-4-(piperazin-1-yl)quinoline 97%; 7-chloro-4-piperazin-1-ylquinoline

Database IDs

• CAS Number: 837-52-5
• MDL Number: MFCD01476123
• PubChem SID: 160980173
• PubChem CID: 738389

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.836253
• LogD (pH = 7.4): 0.6806556
• Log P: 2.3070607
• Molar Refractivity: 69.9681 cm^3
• Polarizability: 28.114733 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116°C
• Hydrophobicity(logP): 2.294

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%