1-(pyridin-4-ylmethyl)piperazine

• ChemBase ID: 24786
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: N1(Cc2ccncc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C10H15N3/c1-3-11-4-2-10(1)9-13-7-5-12-6-8-13/h1-4,12H,5-9H2
• InChIKey: XZYLSJPLCLKCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)piperazine
• Synonyms: 1-(Pyridin-4-ylmethyl)piperazine trihydrochloride; 1-(Pyridin-4-ylmethyl)piperazine; 4-[(Piperazin-1-yl)methyl]piperidine; 1-[(Pyridin-4-yl)methyl]piperazine 97%

Database IDs

• CAS Number: 62089-74-1
• MDL Number: MFCD01320892
• PubChem SID: 160988093
• PubChem CID: 808715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0242574
• LogD (pH = 7.4): -1.675863
• Log P: 0.1610418
• Molar Refractivity: 53.1992 cm^3
• Polarizability: 20.971119 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68°C/0.2mm
• Partition Coefficient: -0.02
• Hydrophobicity(logP): 0.378

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: 3HCl