3-butylpiperazin-2-one

• ChemBase ID: 235599
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C1(=O)NCCNC1CCCC
• Canonical SMILES: CCCCC1NCCNC1=O
• InChI: InChI=1S/C8H16N2O/c1-2-3-4-7-8(11)10-6-5-9-7/h7,9H,2-6H2,1H3,(H,10,11)
• InChIKey: ZDFBJWGUWVUNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butylpiperazin-2-one
• IUPAC Traditional name: 3-butylpiperazin-2-one
• Synonyms: 3-butylpiperazin-2-one

Database IDs

• MDL Number: MFCD16715606
• PubChem SID: 164291509
• PubChem CID: 23319675

CALCULATED PROPERTIES

• Acid pKa: 14.724777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2881337
• LogD (pH = 7.4): 0.25352353
• Log P: 0.5107373
• Molar Refractivity: 43.7478 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.308

Product Information

• Purity: 95%