1-[2-(pyridin-4-yl)ethyl]piperazine

• ChemBase ID: 34524
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: c1cc(ccn1)CCN1CCNCC1
• Canonical SMILES: N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C11H17N3/c1-4-12-5-2-11(1)3-8-14-9-6-13-7-10-14/h1-2,4-5,13H,3,6-10H2
• InChIKey: PXJMEKXBONLMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-4-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(pyridin-4-yl)ethyl]piperazine
• Synonyms: 1-(2-Pyridin-4-ylethyl)piperazine; 1-[2-(Pyridin-4-ylethyl)]piperazine 97%; 1-(2-(pyridin-4-yl)ethyl)piperazine

Database IDs

• MDL Number: MFCD03094584
• PubChem SID: 160997831
• PubChem CID: 558685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0057602
• LogD (pH = 7.4): -1.4239904
• Log P: 0.449703
• Molar Refractivity: 57.9542 cm^3
• Polarizability: 22.739614 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false