2-(4-fluorophenyl)-2-(piperazin-1-yl)acetic acid dihydrochloride

• ChemBase ID: 34150
• Molecular Formular: C12H17Cl2FN2O2
• Molecular Mass: 311.1799832
• Monoisotopic Mass: 310.06511137
• SMILES: c1(ccc(cc1)C(N1CCNCC1)C(=O)O)F.Cl.Cl
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H15FN2O2.2ClH/c13-10-3-1-9(2-4-10)11(12(16)17)15-7-5-14-6-8-15;;/h1-4,11,14H,5-8H2,(H,16,17);2*1H
• InChIKey: MUERNYYJXBMFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-(piperazin-1-yl)acetic acid dihydrochloride
• IUPAC Traditional name: (4-fluorophenyl)(piperazin-1-yl)acetic acid dihydrochloride
• Synonyms: (4-Fluorophenyl)(piperazin-1-yl)acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD07365350
• PubChem SID: 160997457
• PubChem CID: 45371730

CALCULATED PROPERTIES

• Acid pKa: 1.2328006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3483502
• LogD (pH = 7.4): -1.292846
• Log P: -1.2909851
• Molar Refractivity: 61.4024 cm^3
• Polarizability: 23.90053 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false