rel-(2R,5S)-2,5-dimethylpiperazine

• ChemBase ID: 815849
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: [C@@H]1(CN[C@@H](CN1)C)C
• Canonical SMILES: C[C@@H]1NC[C@H](NC1)C
• InChI: InChI=1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+
• InChIKey: NSMWYRLQHIXVAP-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(2R,5S)-2,5-dimethylpiperazine
• IUPAC Traditional name: rel-(2R,5S)-2,5-dimethylpiperazine
• Synonyms: TRANS-2,5-DIMETHYLPIPERAZINE

Database IDs

• CAS Number: 2815-34-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3561428
• LogD (pH = 7.4): -2.2012966
• Log P: 0.10434322
• Molar Refractivity: 34.2864 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%