(5S)-5-(propan-2-yl)piperazin-2-one

• ChemBase ID: 808171
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C1(=O)CN[C@H](CN1)C(C)C
• Canonical SMILES: CC([C@@H]1NCC(=O)NC1)C
• InChI: InChI=1S/C7H14N2O/c1-5(2)6-3-9-7(10)4-8-6/h5-6,8H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1
• InChIKey: ZACTXVPCLFYOMS-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: (5S)-5-isopropylpiperazin-2-one
• Synonyms: (S)-5-ISOPROPYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.711171
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0879822
• LogD (pH = 7.4): -0.48605636
• Log P: -0.16561641
• Molar Refractivity: 38.9423 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%