2-[(pyridin-3-yl)methyl]piperazine

• ChemBase ID: 808064
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: C1(CNCCN1)Cc1cnccc1
• Canonical SMILES: C1CNC(CN1)Cc1cccnc1
• InChI: InChI=1S/C10H15N3/c1-2-9(7-11-3-1)6-10-8-12-4-5-13-10/h1-3,7,10,12-13H,4-6,8H2
• InChIKey: RRRUGXBWLCRZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-3-yl)methyl]piperazine
• IUPAC Traditional name: 2-(pyridin-3-ylmethyl)piperazine
• Synonyms: 2-PYRIDIN-3-YLMETHYL-PIPERAZINE

Database IDs

• CAS Number: 907972-02-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1016893
• LogD (pH = 7.4): -1.7108817
• Log P: 0.12642214
• Molar Refractivity: 52.3297 cm^3
• Polarizability: 20.895185 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%