2-(piperazin-1-yl)-N-propylacetamide

• ChemBase ID: 35397
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: N1(CC(=O)NCCC)CCNCC1
• Canonical SMILES: CCCNC(=O)CN1CCNCC1
• InChI: InChI=1S/C9H19N3O/c1-2-3-11-9(13)8-12-6-4-10-5-7-12/h10H,2-8H2,1H3,(H,11,13)
• InChIKey: RFHNUQVGWJTISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-propylacetamide
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-propylacetamide
• Synonyms: 2-Piperazin-1-yl-N-propylacetamide

Database IDs

• CAS Number: 39890-48-7
• MDL Number: MFCD06655510
• PubChem SID: 160998704
• PubChem CID: 4962074

CALCULATED PROPERTIES

• Acid pKa: 16.034718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5978346
• LogD (pH = 7.4): -2.0959878
• Log P: -0.5717118
• Molar Refractivity: 52.8196 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 32°C
• Hydrophobicity(logP): 0.09

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%