4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid

• ChemBase ID: 14607
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: c1(ccc(cc1)C(=O)O)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H22N2O4/c1-16-6-8-17(9-7-16)10-13(18)11-21-14-4-2-12(3-5-14)15(19)20/h2-5,13,18H,6-11H2,1H3,(H,19,20)
• InChIKey: YNZWCLBLYHODFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
• IUPAC Traditional name: 4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
• Synonyms: 4-[2-Hydroxy-3-(4-methyl-piperazin-1-yl)-propoxy]-benzoic acid

Database IDs

• MDL Number: MFCD05237178
• PubChem SID: 160977914
• PubChem CID: 3151266

CALCULATED PROPERTIES

• Acid pKa: 4.3331156
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0118077
• LogD (pH = 7.4): -2.0457845
• Log P: -1.9972528
• Molar Refractivity: 79.8091 cm^3
• Polarizability: 31.022776 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false