1-(pyridin-2-ylmethyl)piperazine

• ChemBase ID: 24785
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: N1(Cc2ncccc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C10H15N3/c1-2-4-12-10(3-1)9-13-7-5-11-6-8-13/h1-4,11H,5-9H2
• InChIKey: NATRYEXANYVWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)piperazine; 1-[(pyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)piperazine
• Synonyms: 1-(Pyridin-2-ylmethyl)piperazine trihydrochloride; 1-(Pyridin-2-ylmethyl)piperazine 97%; 1-(Pyridin-2-ylmethyl)piperazine; 1-Pyridin-2-ylMethylpiperazine; 1-PYRIDIN-2-YLMETHYL-PIPERAZINE

Database IDs

• CAS Number: 298705-64-3; 55579-01-6
• MDL Number: MFCD01862551
• PubChem SID: 160988092
• PubChem CID: 808714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8980794
• LogD (pH = 7.4): -1.5655719
• Log P: 0.24251369
• Molar Refractivity: 52.677 cm^3
• Polarizability: 20.972244 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93/0.4mm°C
• Partition Coefficient: -0.059
• Hydrophobicity(logP): 0.378

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Salt Data: 3HCl