1-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 24172
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: N1(Cc2cnccc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C10H15N3/c1-2-10(8-12-3-1)9-13-6-4-11-5-7-13/h1-3,8,11H,4-7,9H2
• InChIKey: UNGUQQBXDOAOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)piperazine; 1-[(pyridin-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-(pyridin-3-ylmethyl)piperazine; 1-Pyridin-3-ylmethyl-piperazine; 3-(Piperazin-1-ylmethyl)pyridine; 1-(Pyridin-3-ylmethyl)piperazine 97%; 1-(Pyridin-3-ylmethyl)piperazine trihydrochloride

Database IDs

• CAS Number: 39244-80-9
• MDL Number: MFCD01862552
• PubChem SID: 160987479
• PubChem CID: 156975

CALCULATED PROPERTIES

• Polarizability: 20.97138 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.00217
• LogD (pH = 7.4): -1.6689194
• Log P: 0.1610418
• Molar Refractivity: 53.1992 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: -0.021
• Hydrophobicity(logP): 0.378

Safety Information

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

Product Information

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