2-chloro-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 272014
• Molecular Formular: C11H16Cl2N2O2
• Molecular Mass: 279.16294
• Monoisotopic Mass: 278.05888312
• SMILES: N1(C(=O)CCl)CCN(Cc2occc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccco1.Cl
• InChI: InChI=1S/C11H15ClN2O2.ClH/c12-8-11(15)14-5-3-13(4-6-14)9-10-2-1-7-16-10;/h1-2,7H,3-6,8-9H2;1H
• InChIKey: KZZRBGFYOPWBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone hydrochloride
• Synonyms: 2-chloro-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18089479
• PubChem SID: 164327924
• PubChem CID: 50988457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.065845296
• LogD (pH = 7.4): 0.5737652
• Log P: 0.58624697
• Molar Refractivity: 62.0661 cm^3
• Polarizability: 23.963531 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%