1-[(5-cyclopropylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 796493
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: C1CNCCN1Cc1ncc(cc1)C1CC1
• Canonical SMILES: N1CCN(CC1)Cc1ccc(cn1)C1CC1
• InChI: InChI=1S/C13H19N3/c1-2-11(1)12-3-4-13(15-9-12)10-16-7-5-14-6-8-16/h3-4,9,11,14H,1-2,5-8,10H2
• InChIKey: DYQHSVOCWHRXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopropylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-cyclopropylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-((5-Cyclopropylpyridin-2-yl)Methyl)piperazine

Database IDs

• CAS Number: 1211592-05-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.138857
• LogD (pH = 7.4): -0.7836553
• Log P: 1.0237969
• Molar Refractivity: 65.0656 cm^3
• Polarizability: 25.691238 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%