1-(piperazin-1-yl)isoquinoline

• ChemBase ID: 66992
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1(nccc2ccccc12)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-15-13(12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
• InChIKey: IDFYLSABDUMICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)isoquinoline
• IUPAC Traditional name: 1-(piperazin-1-yl)isoquinoline
• Synonyms: 1-Piperazine-1-yl-isoquinoline; 1-PIPERAZIN-1-YL-ISOQUINOLINE

Database IDs

• CAS Number: 126653-00-7
• MDL Number: MFCD06738843
• PubChem SID: 162032728
• PubChem CID: 15887436

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1539125
• LogD (pH = 7.4): 0.51495683
• Log P: 1.9116231
• Molar Refractivity: 65.8488 cm^3
• Polarizability: 26.30789 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%