1-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 306617
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: c1(CN2CCNCC2)ncccc1C
• Canonical SMILES: Cc1cccnc1CN1CCNCC1
• InChI: InChI=1S/C11H17N3/c1-10-3-2-4-13-11(10)9-14-7-5-12-6-8-14/h2-4,12H,5-9H2,1H3
• InChIKey: FHLLKFAMAJDZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-methylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-[(3-methylpyridin-2-yl)methyl]piperazine; 1-(3-METHYL-PYRIDIN-2-YLMETHYL)-PIPERAZINE

Database IDs

• CAS Number: 524673-92-5
• MDL Number: MFCD05189259

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4278476
• LogD (pH = 7.4): -1.0553955
• Log P: 0.7559351
• Molar Refractivity: 57.7182 cm^3
• Polarizability: 22.739202 Å^3
• Polar Surface Area: 28.16 Å^2

PROPERTIES

Product Information

• Purity: 98%