4-(4-fluorophenyl)-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 62773
• Molecular Formular: C12H15FN2O2
• Molecular Mass: 238.2581032
• Monoisotopic Mass: 238.11175595
• SMILES: C1(CN(c2ccc(cc2)F)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C12H15FN2O2/c1-14-6-7-15(8-11(14)12(16)17)10-4-2-9(13)3-5-10/h2-5,11H,6-8H2,1H3,(H,16,17)
• InChIKey: ZJXIGZPJUCWWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-(4-Fluoro-phenyl)-1-methyl-piperazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD19691454
• PubChem SID: 162028512
• PubChem CID: 66509723

CALCULATED PROPERTIES

• Acid pKa: 1.4909998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96167046
• LogD (pH = 7.4): -0.9860607
• Log P: -0.9615256
• Molar Refractivity: 62.583 cm^3
• Polarizability: 23.536425 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false