2-[(pyridin-2-yl)methyl]piperazine

• ChemBase ID: 808061
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: C1(CNCCN1)Cc1ncccc1
• Canonical SMILES: C1CNC(CN1)Cc1ccccn1
• InChI: InChI=1S/C10H15N3/c1-2-4-12-9(3-1)7-10-8-11-5-6-13-10/h1-4,10-11,13H,5-8H2
• InChIKey: BNVDJCJTNXGSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 2-(pyridin-2-ylmethyl)piperazine
• Synonyms: 2-PYRIDIN-2-YLMETHYL-PIPERAZINE

Database IDs

• CAS Number: 494783-29-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0247357
• LogD (pH = 7.4): -1.6031221
• Log P: 0.15624556
• Molar Refractivity: 51.7519 cm^3
• Polarizability: 20.895802 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%