1-(3-chloropropyl)-4-methylpiperazine

• ChemBase ID: 68510
• Molecular Formular: C8H17ClN2
• Molecular Mass: 176.68698
• Monoisotopic Mass: 176.10802623
• SMILES: N1(CCN(CC1)C)CCCCl
• Canonical SMILES: ClCCCN1CCN(CC1)C
• InChI: InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3
• InChIKey: AUERUDPETOKUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(3-chloropropyl)-4-methylpiperazine
• Synonyms: 1-(3-Chloropropyl)-4-methylpiperazine; 1-(3-Chloropropyl)-4-methyl-piperazine; 1-Chloro-3-(4-methyl-1-piperazinyl)propane; 1-Methyl-4-(3-chloropropyl)piperazine; 3-(4-Methylpiperazino)propyl Chloride; N-(3-Chloropropyl)-N'-methylpiperazine

Database IDs

• CAS Number: 104-16-5
• MDL Number: MFCD00067335
• PubChem SID: 162034241
• PubChem CID: 66906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1103024
• LogD (pH = 7.4): -0.35727572
• Log P: 0.7617386
• Molar Refractivity: 50.2469 cm^3
• Polarizability: 19.603407 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - C379745

Reagent used in the preparation of many pharmaceutically active compounds such as antiulcer agents, antitumor agents, antibiotics and anxiolytics.

REFERENCES

• Colabufo, N., et al.: J. Med. Chem., 51, 7602 (2008)
• Manfroni, G., et al.: Bioorg. Med. Chem. Lett., 19, 714 (2008)