2-(piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 34791
• Molecular Formular: C10H19N3O
• Molecular Mass: 197.27736
• Monoisotopic Mass: 197.15281224
• SMILES: C(=O)(N1CCCC1)CN1CCNCC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCNCC1
• InChI: InChI=1S/C10H19N3O/c14-10(13-5-1-2-6-13)9-12-7-3-11-4-8-12/h11H,1-9H2
• InChIKey: KYBCXTTWIOZBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 1-(2-Oxo-2-pyrrolidin-1-ylethyl)piperazine; N-{2-(1-Piperazino)acetyl]pyrrolidine 96%; 2-(piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone; 1-(Pyrrolidinocarbonylmethyl)piperazine

Database IDs

• CAS Number: 39890-45-4
• MDL Number: MFCD00005968
• PubChem SID: 160998098
• PubChem CID: 100614

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8534472
• LogD (pH = 7.4): -2.3507378
• Log P: -0.8215686
• Molar Refractivity: 55.9847 cm^3
• Polarizability: 21.952879 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-77°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%