1-(3-methylpyridin-2-yl)piperazine

• ChemBase ID: 74343
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: n1cccc(c1N1CCNCC1)C
• Canonical SMILES: Cc1cccnc1N1CCNCC1
• InChI: InChI=1S/C10H15N3/c1-9-3-2-4-12-10(9)13-7-5-11-6-8-13/h2-4,11H,5-8H2,1H3
• InChIKey: VVBVRZMTWMATNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)piperazine
• Synonyms: 3-Methyl-2-(piperazin-1-yl)pyridine; 1-(3-Methylpyridin-2-yl)piperazine

Database IDs

• CAS Number: 104396-10-3
• MDL Number: MFCD03412117
• PubChem SID: 162039262
• PubChem CID: 2760057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6823237
• LogD (pH = 7.4): 0.019538477
• Log P: 1.4355679
• Molar Refractivity: 54.4398 cm^3
• Polarizability: 20.500982 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97°C/0.5mm

Safety Information

• Storage Warning: Harmful