3-methyl-6-(2-methylpropyl)piperazine-2,5-dione

• ChemBase ID: 155320
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: CC1C(=O)NC(C(=O)N1)CC(C)C
• Canonical SMILES: CC(CC1NC(=O)C(NC1=O)C)C
• InChI: InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)
• InChIKey: DBJPZCJQDRPOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
• IUPAC Traditional name: 3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
• Synonyms: 3-Isobutyl-6-methyl-2,5-piperazinedione; Cyclo(Leu-Ala)

Database IDs

• CAS Number: 1803-60-7
• MDL Number: MFCD00079086
• PubChem SID: 162249458; 24893130
• PubChem CID: 3634567

CALCULATED PROPERTIES

• Acid pKa: 11.235926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.18107146
• LogD (pH = 7.4): 0.18101603
• Log P: 0.18107216
• Molar Refractivity: 48.2684 cm^3
• Polarizability: 19.027044 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C9H16N2O2