1-methyl(2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase ID: 174188
• Molecular Formular: C5H12N2
• Molecular Mass: 100.16218
• Monoisotopic Mass: 100.10004839
• SMILES: C1N(CCNC1)C
• Canonical SMILES: CN1CCNCC1
• InChI: InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3
• InChIKey: PVOAHINGSUIXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl(2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC Traditional name: 1-methyl(2,2,3,3,5,5,6,6-^2H₈)piperazine
• Synonyms: N-Methylpiperazine-d8 Dihydrochloride; 1-Methylpiperazine-d8 Dihydrochloride

Database IDs

• PubChem SID: 164230098
• PubChem CID: 59868653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7431488
• LogD (pH = 7.4): -2.3915062
• Log P: -0.3457589
• Molar Refractivity: 30.7435 cm^3
• Polarizability: 12.272833 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 216-218°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M325926

Used in the preparation of 2-(4-Methyl-1-piperazinylmethyl)acrylophenone dihydrochloride (MPMAP), a new antimicrotubular drug.

REFERENCES

• Mallevais, M.L., et al.: Biochimie, 66, 477 (1984)