(2S)-2-[(pyridin-4-yl)methyl]piperazine

• ChemBase ID: 808068
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: [C@@H]1(CNCCN1)Cc1ccncc1
• Canonical SMILES: N1CCN[C@H](C1)Cc1ccncc1
• InChI: InChI=1S/C10H15N3/c1-3-11-4-2-9(1)7-10-8-12-5-6-13-10/h1-4,10,12-13H,5-8H2/t10-/m0/s1
• InChIKey: VQTOBKXDDUOIDX-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(pyridin-4-yl)methyl]piperazine
• IUPAC Traditional name: (2S)-2-(pyridin-4-ylmethyl)piperazine
• Synonyms: (S)-2-PYRIDIN-4-YLMETHYL-PIPERAZINE

Database IDs

• CAS Number: 1217442-44-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.328656
• LogD (pH = 7.4): -1.742383
• Log P: 0.12642214
• Molar Refractivity: 52.3297 cm^3
• Polarizability: 20.893816 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%