2-[3-(chloromethyl)piperidin-1-yl]-6-methylpyrazine

• ChemBase ID: 77750
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: n1c(cncc1C)N1CC(CCC1)CCl
• Canonical SMILES: ClCC1CCCN(C1)c1cncc(n1)C
• InChI: InChI=1S/C11H16ClN3/c1-9-6-13-7-11(14-9)15-4-2-3-10(5-12)8-15/h6-7,10H,2-5,8H2,1H3
• InChIKey: DTVYKEHYUMEUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(chloromethyl)piperidin-1-yl]-6-methylpyrazine
• IUPAC Traditional name: 2-[3-(chloromethyl)piperidin-1-yl]-6-methylpyrazine
• Synonyms: 2-[3-(chloromethyl)piperidino]-6-methylpyrazine; 2-[3-(Chloromethyl)piperidin-1-yl]-6-methylpyrazine 97%

Database IDs

• CAS Number: 937795-92-1
• MDL Number: MFCD09879918
• PubChem SID: 162042619
• PubChem CID: 24229601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5459286
• LogD (pH = 7.4): 1.5465732
• Log P: 1.5465814
• Molar Refractivity: 62.5723 cm^3
• Polarizability: 23.58848 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%