methyl({[1-(6-methylpyrazin-2-yl)piperidin-3-yl]methyl})amine

• ChemBase ID: 101408
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: N1(c2nc(cnc2)C)CC(CNC)CCC1
• Canonical SMILES: CNCC1CCCN(C1)c1cncc(n1)C
• InChI: InChI=1S/C12H20N4/c1-10-6-14-8-12(15-10)16-5-3-4-11(9-16)7-13-2/h6,8,11,13H,3-5,7,9H2,1-2H3
• InChIKey: CBRQUNBWUQBINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(6-methylpyrazin-2-yl)piperidin-3-yl]methyl})amine
• IUPAC Traditional name: methyl({[1-(6-methylpyrazin-2-yl)piperidin-3-yl]methyl})amine
• Synonyms: N-methyl-[1-(6-methylpyrazin-2-yl)piperid-3-yl]methylamine

Database IDs

• CAS Number: 941716-84-3
• MDL Number: MFCD09879920
• PubChem SID: 162087536
• PubChem CID: 24229603

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.714427
• LogD (pH = 7.4): -2.2541187
• Log P: 0.5176882
• Molar Refractivity: 65.9534 cm^3
• Polarizability: 25.12798 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%