2-(2,3-difluorophenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 277512
• Molecular Formular: C13H17ClF2N2O2
• Molecular Mass: 306.7360864
• Monoisotopic Mass: 306.09466191
• SMILES: C(=O)(N1CCNCC1)C(Oc1c(c(F)ccc1)F)C.Cl
• Canonical SMILES: CC(C(=O)N1CCNCC1)Oc1cccc(c1F)F.Cl
• InChI: InChI=1S/C13H16F2N2O2.ClH/c1-9(13(18)17-7-5-16-6-8-17)19-11-4-2-3-10(14)12(11)15;/h2-4,9,16H,5-8H2,1H3;1H
• InChIKey: BVSINAIJBFUZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-(2,3-difluorophenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 2-(2,3-difluorophenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD19982377
• PubChem SID: 164333422
• PubChem CID: 54594656

CALCULATED PROPERTIES

• Acid pKa: 17.263378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.022566
• LogD (pH = 7.4): 0.69146514
• Log P: 1.2522072
• Molar Refractivity: 65.9035 cm^3
• Polarizability: 25.342937 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%