(3S,6R)-3,6-dimethylpiperazin-2-one

• ChemBase ID: 801457
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1(=O)[C@@H](NC[C@H](N1)C)C
• Canonical SMILES: C[C@@H]1CN[C@H](C(=O)N1)C
• InChI: InChI=1S/C6H12N2O/c1-4-3-7-5(2)6(9)8-4/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
• InChIKey: NJAPKTOYEVZXOF-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6R)-3,6-dimethylpiperazin-2-one
• IUPAC Traditional name: (3S,6R)-3,6-dimethylpiperazin-2-one
• Synonyms: (3S,6R)-3,6-DIMETHYLPIPERAZIN-2-ONE

Database IDs

• CAS Number: 1260619-34-8

CALCULATED PROPERTIES

• Acid pKa: 14.486753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2770634
• LogD (pH = 7.4): -0.73870426
• 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%