8-nitro-5-(piperazin-1-yl)isoquinoline

• ChemBase ID: 116780
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: [N+](=O)(c1c2c(c(N3CCNCC3)cc1)ccnc2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1cncc2)N1CCNCC1
• InChI: InChI=1S/C13H14N4O2/c18-17(19)13-2-1-12(16-7-5-14-6-8-16)10-3-4-15-9-11(10)13/h1-4,9,14H,5-8H2
• InChIKey: ZTHVAURBKDIDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-5-(piperazin-1-yl)isoquinoline
• IUPAC Traditional name: 8-nitro-5-(piperazin-1-yl)isoquinoline
• Synonyms: 8-Nitro-5-(1-piperazinyl)isoquinoline; 8-nitro-5-piperazin-1-ylisoquinoline

Database IDs

• MDL Number: MFCD08444391
• PubChem SID: 162101650
• PubChem CID: 16227284

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7204624
• LogD (pH = 7.4): -0.16992764
• Log P: 1.2571498
• Molar Refractivity: 72.86 cm^3
• Polarizability: 28.101141 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.998
• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%; 95+%