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

• ChemBase ID: 125521
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: [O-][N+](=O)c1cc2c(nc(cc2)N2CCNCC2)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ccc(n2)N1CCNCC1
• InChI: InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2
• InChIKey: GGDBEAVVGFNWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2-(piperazin-1-yl)quinoline
• IUPAC Traditional name: 6-nitroquipazine
• Synonyms: 6-Nitroquipazine; 6-NITRO-2-PIPERAZIN-1-YL-QUINOLINE

Database IDs

• CAS Number: 77372-73-7
• PubChem SID: 162219871
• PubChem CID: 5012
• CHEMBL: 41140
• Chemspider ID: 4837
• Wikipedia Title: 6-Nitroquipazine

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71307105
• LogD (pH = 7.4): 0.86676484
• Log P: 2.2374578
• Molar Refractivity: 71.7973 cm^3
• Polarizability: 28.095158 Å^3
• Polar Surface Area: 71.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled

Product Information

• Purity: 98%