rel-(2R,5S)-2,5-bis(propan-2-yl)piperazine

• ChemBase ID: 806106
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: [C@@H]1(CN[C@@H](CN1)C(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1NC[C@H](NC1)C(C)C)C
• InChI: InChI=1S/C10H22N2/c1-7(2)9-5-12-10(6-11-9)8(3)4/h7-12H,5-6H2,1-4H3/t9-,10+
• InChIKey: DQGHKEGZZQBHHA-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(2R,5S)-2,5-bis(propan-2-yl)piperazine
• IUPAC Traditional name: rel-(2R,5S)-2,5-diisopropylpiperazine
• Synonyms: PIPERAZINE, 2,5-BIS(1-METHYLETHYL)-, TRANS-

Database IDs

• CAS Number: 114420-45-0

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.6803032
• Log P: 1.8793336
• Molar Refractivity: 52.2776 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7993292

PROPERTIES

Product Information

• Purity: 98%