3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid hydrochloride

• ChemBase ID: 261077
• Molecular Formular: C12H16ClFN2O2
• Molecular Mass: 274.7190432
• Monoisotopic Mass: 274.08843366
• SMILES: N1(c2c(cc(C(=O)O)cc2)F)CCN(CC1)C.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1F)C(=O)O.Cl
• InChI: InChI=1S/C12H15FN2O2.ClH/c1-14-4-6-15(7-5-14)11-3-2-9(12(16)17)8-10(11)13;/h2-3,8H,4-7H2,1H3,(H,16,17);1H
• InChIKey: YRHMNGGCRCNNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid hydrochloride
• Synonyms: 3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD12912789
• PubChem SID: 164316987
• PubChem CID: 45791703

CALCULATED PROPERTIES

• Acid pKa: 4.202549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77385193
• LogD (pH = 7.4): -1.0909321
• Log P: -0.77623487
• Molar Refractivity: 64.0093 cm^3
• Polarizability: 23.508707 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 0.059

Product Information

• Purity: 95%