1-[(6-chloropyridin-3-yl)methyl]-4-methylpiperazine

• ChemBase ID: 57489
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: N1(Cc2cnc(Cl)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C11H16ClN3/c1-14-4-6-15(7-5-14)9-10-2-3-11(12)13-8-10/h2-3,8H,4-7,9H2,1H3
• InChIKey: GSWLWKFDOBMBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloropyridin-3-yl)methyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[(6-chloropyridin-3-yl)methyl]-4-methylpiperazine
• Synonyms: 1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine; 1-((6-chloropyridin-3-yl)methyl)-4-methylpiperazine; 1-[(6-Chloropyridin-3-yl)methyl]-4-methylpiperazine

Database IDs

• CAS Number: 612487-31-7
• MDL Number: MFCD04124601
• PubChem SID: 162062252
• PubChem CID: 1473521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.089983
• LogD (pH = 7.4): 0.6731662
• Log P: 1.3683116
• Molar Refractivity: 64.36 cm^3
• Polarizability: 24.724554 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false