3-(propan-2-yl)piperazine-2,5-dione

• ChemBase ID: 117063
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1C(C(=O)NCC1=O)C(C)C
• Canonical SMILES: O=C1CNC(=O)C(N1)C(C)C
• InChI: InChI=1S/C7H12N2O2/c1-4(2)6-7(11)8-3-5(10)9-6/h4,6H,3H2,1-2H3,(H,8,11)(H,9,10)
• InChIKey: IULFBTHVPRNQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)piperazine-2,5-dione
• IUPAC Traditional name: 3-isopropylpiperazine-2,5-dione
• Synonyms: 3-isopropylpiperazine-2,5-dione

Database IDs

• CAS Number: 14771-77-8
• MDL Number: MFCD00480885
• PubChem SID: 162102381
• PubChem CID: 139827

CALCULATED PROPERTIES

• Acid pKa: 11.141649
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.75430787
• LogD (pH = 7.4): -0.75437677
• Log P: -0.75430703
• Molar Refractivity: 39.0965 cm^3
• Polarizability: 15.37034 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.374

Product Information

• Purity: 95%