2-[4-(chloromethyl)piperidin-1-yl]-6-methylpyrazine

• ChemBase ID: 101407
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: N1(c2nc(cnc2)C)CCC(CC1)CCl
• Canonical SMILES: ClCC1CCN(CC1)c1cncc(n1)C
• InChI: InChI=1S/C11H16ClN3/c1-9-7-13-8-11(14-9)15-4-2-10(6-12)3-5-15/h7-8,10H,2-6H2,1H3
• InChIKey: GKNSMTVVQDNAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)piperidin-1-yl]-6-methylpyrazine
• IUPAC Traditional name: 2-[4-(chloromethyl)piperidin-1-yl]-6-methylpyrazine
• Synonyms: 2-[4-(chloromethyl)piperidino]-6-methylpyrazine

Database IDs

• CAS Number: 892502-21-5
• MDL Number: MFCD09025899
• PubChem SID: 162089151
• PubChem CID: 18525901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5043676
• LogD (pH = 7.4): 1.5050164
• Log P: 1.5050247
• Molar Refractivity: 62.6711 cm^3
• Polarizability: 23.588474 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%