rel-(2R,5S)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine

• ChemBase ID: 796017
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: [C@H]1(CN[C@H](CN1CC=C)C)C
• Canonical SMILES: C[C@@H]1CN[C@H](CN1CC=C)C
• InChI: InChI=1S/C9H18N2/c1-4-5-11-7-8(2)10-6-9(11)3/h4,8-10H,1,5-7H2,2-3H3/t8-,9+/m0/s1
• InChIKey: VKUXNUOPPQWDMV-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(2R,5S)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine
• IUPAC Traditional name: rel-(2R,5S)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine
• Synonyms: Piperazine, 2,5-dimethyl-1-(2-propen-1-yl)-, (2R,5S)-rel-

Database IDs

• CAS Number: 155766-33-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2583542
• LogD (pH = 7.4): -0.98852515
• Log P: 1.2186409
• Molar Refractivity: 48.7438 cm^3
• Polarizability: 19.424656 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%