4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid

• ChemBase ID: 264801
• Molecular Formular: C13H17FN2O2
• Molecular Mass: 252.2846832
• Monoisotopic Mass: 252.12740601
• SMILES: N1(c2c(cc(C(=O)O)cc2)F)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C13H17FN2O2/c1-2-15-5-7-16(8-6-15)12-4-3-10(13(17)18)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,17,18)
• InChIKey: BTXIKPBSGDQSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
• IUPAC Traditional name: 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
• Synonyms: 4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid

Database IDs

• MDL Number: MFCD11529178
• PubChem SID: 164320711
• PubChem CID: 28604489

CALCULATED PROPERTIES

• Acid pKa: 4.1985936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50703794
• LogD (pH = 7.4): -0.71136475
• Log P: -0.5030421
• Molar Refractivity: 68.7579 cm^3
• Polarizability: 25.338015 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.588

Product Information

• Purity: 95%