2-(pyridin-4-yl)piperazine

• ChemBase ID: 807896
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: C1(CNCCN1)c1ccncc1
• Canonical SMILES: N1CCNC(C1)c1ccncc1
• InChI: InChI=1S/C9H13N3/c1-3-10-4-2-8(1)9-7-11-5-6-12-9/h1-4,9,11-12H,5-7H2
• InChIKey: QXMBJNMNHCGVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 2-(pyridin-4-yl)piperazine
• Synonyms: 2-PYRIDIN-4-YL-PIPERAZINE

Database IDs

• CAS Number: 111781-57-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1905801
• LogD (pH = 7.4): -1.6313163
• Log P: -0.16223907
• Molar Refractivity: 47.5747 cm^3
• Polarizability: 19.124943 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%