4-(2-amino-4-methylpentanoyl)piperazin-2-one

• ChemBase ID: 257354
• Molecular Formular: C10H19N3O2
• Molecular Mass: 213.27676
• Monoisotopic Mass: 213.14772686
• SMILES: N1(C(=O)C(CC(C)C)N)CC(=O)NCC1
• Canonical SMILES: CC(CC(C(=O)N1CCNC(=O)C1)N)C
• InChI: InChI=1S/C10H19N3O2/c1-7(2)5-8(11)10(15)13-4-3-12-9(14)6-13/h7-8H,3-6,11H2,1-2H3,(H,12,14)
• InChIKey: OINWLWCGKYNSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-4-methylpentanoyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-amino-4-methylpentanoyl)piperazin-2-one
• Synonyms: 4-(2-amino-4-methylpentanoyl)piperazin-2-one

Database IDs

• MDL Number: MFCD09930934
• PubChem SID: 164313264
• PubChem CID: 24692587

CALCULATED PROPERTIES

• Acid pKa: 14.4643955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4436257
• LogD (pH = 7.4): -1.758634
• Log P: -0.96099985
• Molar Refractivity: 56.621 cm^3
• Polarizability: 22.389013 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%