2-{4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl}acetic acid dihydrochloride

• ChemBase ID: 270450
• Molecular Formular: C13H18BrCl2FN2O2
• Molecular Mass: 404.1026232
• Monoisotopic Mass: 401.99127341
• SMILES: c1(c(cc(cc1)Br)F)CN1CCN(CC(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)CN1CCN(CC1)Cc1ccc(cc1F)Br.Cl.Cl
• InChI: InChI=1S/C13H16BrFN2O2.2ClH/c14-11-2-1-10(12(15)7-11)8-16-3-5-17(6-4-16)9-13(18)19;;/h1-2,7H,3-6,8-9H2,(H,18,19);2*1H
• InChIKey: UISGSXSFVHMEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl}acetic acid dihydrochloride
• IUPAC Traditional name: {4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl}acetic acid dihydrochloride
• Synonyms: 2-{4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl}acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD17480390
• PubChem SID: 164326360
• PubChem CID: 50988444

CALCULATED PROPERTIES

• Acid pKa: 1.6554883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5736225
• LogD (pH = 7.4): -0.6022342
• Log P: -0.5734782
• Molar Refractivity: 74.5746 cm^3
• Polarizability: 28.636137 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 1.32

Product Information

• Purity: 95%