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

• ChemBase ID: 292811
• Molecular Formular: C10H21Cl2N3O
• Molecular Mass: 270.19924
• Monoisotopic Mass: 269.10616767
• SMILES: Cl.Cl.O=C(CN1CCNCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H19N3O.2ClH/c14-10(13-5-1-2-6-13)9-12-7-3-11-4-8-12;;/h11H,1-9H2;2*1H
• InChIKey: MBGZSHKWSWWQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone dihydrochloride
• Synonyms: 2-(Piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone dihydrochloride

Database IDs

• CAS Number: 1182708-84-4
• PubChem SID: 180678342
• PubChem CID: 70700975

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

Product Information

• Purity: 95+%