5-fluoro-2-(4-methylpiperazin-1-yl)benzoic acid dihydrochloride

• ChemBase ID: 272819
• Molecular Formular: C12H17Cl2FN2O2
• Molecular Mass: 311.1799832
• Monoisotopic Mass: 310.06511137
• SMILES: c1(c(N2CCN(CC2)C)ccc(c1)F)C(=O)O.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1C(=O)O)F.Cl.Cl
• InChI: InChI=1S/C12H15FN2O2.2ClH/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12(16)17;;/h2-3,8H,4-7H2,1H3,(H,16,17);2*1H
• InChIKey: AOIYGMMIVXPOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(4-methylpiperazin-1-yl)benzoic acid dihydrochloride
• IUPAC Traditional name: 5-fluoro-2-(4-methylpiperazin-1-yl)benzoic acid dihydrochloride
• Synonyms: 5-fluoro-2-(4-methylpiperazin-1-yl)benzoic acid dihydrochloride

Database IDs

• MDL Number: MFCD18380762
• PubChem SID: 164328729
• PubChem CID: 50988370

CALCULATED PROPERTIES

• Acid pKa: 3.929985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9455096
• LogD (pH = 7.4): -1.0912035
• Log P: -0.9442895
• Molar Refractivity: 64.0093 cm^3
• Polarizability: 23.509535 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.059

Product Information

• Purity: 95%