1-(3-chloropyridin-2-yl)-4-methylpiperazine

• ChemBase ID: 807665
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c(c(ccc1)Cl)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C10H14ClN3/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8H2,1H3
• InChIKey: FNMDXKBBBVNQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)-4-methylpiperazine
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)-4-methylpiperazine
• Synonyms: 3-CHLORO-2-(4-METHYLPIPERAZIN-1-YL)PYRIDINE

Database IDs

• CAS Number: 87394-57-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.72590244
• LogD (pH = 7.4): 1.8379002
• Log P: 1.909239
• Molar Refractivity: 59.4981 cm^3
• Polarizability: 22.4611 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%