(2S,5S)-2,5-bis(2-methylpropyl)piperazine

• ChemBase ID: 806110
• Molecular Formular: C12H26N2
• Molecular Mass: 198.34824
• Monoisotopic Mass: 198.20959884
• SMILES: [C@@H]1(CN[C@H](CN1)CC(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC[C@@H](NC1)CC(C)C)C
• InChI: InChI=1S/C12H26N2/c1-9(2)5-11-7-14-12(8-13-11)6-10(3)4/h9-14H,5-8H2,1-4H3/t11-,12-/m0/s1
• InChIKey: PCIZNFXJQOGTNN-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S)-2,5-bis(2-methylpropyl)piperazine
• IUPAC Traditional name: (2S,5S)-2,5-bis(2-methylpropyl)piperazine
• Synonyms: (2S,5S)-2,5-BIS(2-METHYLPROPYL)PIPERAZINE

Database IDs

• CAS Number: 138812-51-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9773797
• LogD (pH = 7.4): 0.16758376
• Log P: 2.6125636
• Molar Refractivity: 61.6336 cm^3
• Polarizability: 25.197851 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%