2-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 804932
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: C(CN1CCN(CC1)c1ncccc1)N
• Canonical SMILES: NCCN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C11H18N4/c12-4-6-14-7-9-15(10-8-14)11-3-1-2-5-13-11/h1-3,5H,4,6-10,12H2
• InChIKey: IOJXSDNSPBIEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(pyridin-2-yl)piperazin-1-yl]ethanamine
• Synonyms: 2-(4-PYRIDIN-2-YLPIPERAZIN-1-YL)ETHANAMINE

Database IDs

• CAS Number: 30194-54-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0127304
• LogD (pH = 7.4): -1.4484776
• Log P: 0.50821054
• Molar Refractivity: 62.6431 cm^3
• Polarizability: 23.94786 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%