(3S,5R)-3,5-dimethylpiperazin-2-one

• ChemBase ID: 801463
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1(=O)[C@@H](N[C@@H](CN1)C)C
• Canonical SMILES: C[C@@H]1CNC(=O)[C@@H](N1)C
• InChI: InChI=1S/C6H12N2O/c1-4-3-7-6(9)5(2)8-4/h4-5,8H,3H2,1-2H3,(H,7,9)/t4-,5+/m1/s1
• InChIKey: URZBIOXYNMRLJS-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-3,5-dimethylpiperazin-2-one
• IUPAC Traditional name: (3S,5R)-3,5-dimethylpiperazin-2-one
• Synonyms: (3S,5R)-3,5-DIMETHYLPIPERAZIN-2-ONE

Database IDs

• CAS Number: 1260619-50-8

CALCULATED PROPERTIES

• Acid pKa: 14.586465
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.234351
• LogD (pH = 7.4): -0.71935093
• Log P: -0.48434737
• Molar Refractivity: 34.4406 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%