1-(pyridin-3-yl)piperazine

• ChemBase ID: 293499
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: N1(c2cccnc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C9H13N3/c1-2-9(8-11-3-1)12-6-4-10-5-7-12/h1-3,8,10H,4-7H2
• InChIKey: DNDJHEWLYGJJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)piperazine
• IUPAC Traditional name: 1-(pyridin-3-yl)piperazine
• Synonyms: 1-pyridin-3-ylpiperazine; 1-(Pyridin-3-yl)piperazine

Database IDs

• CAS Number: 67980-77-2
• MDL Number: MFCD06409182
• PubChem SID: 180679030
• PubChem CID: 437234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9083526
• LogD (pH = 7.4): -1.1184846
• Log P: 0.3276889
• Molar Refractivity: 49.0851 cm^3
• Polarizability: 18.734676 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%