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

• ChemBase ID: 268011
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: C(=O)(N1CCNCC1)Cc1ncccc1.Cl.Cl
• Canonical SMILES: O=C(N1CCNCC1)Cc1ccccn1.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c15-11(14-7-5-12-6-8-14)9-10-3-1-2-4-13-10;;/h1-4,12H,5-9H2;2*1H
• InChIKey: BUZOCPDOHYAPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547702
• PubChem SID: 164323921
• PubChem CID: 47003194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4184625
• LogD (pH = 7.4): -0.6775309
• Log P: -0.116346836
• Molar Refractivity: 57.2077 cm^3
• Polarizability: 22.481548 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -0.266

Product Information

• Purity: 95%