4-[(4-acetylpiperazin-1-yl)methyl]benzoic acid

• ChemBase ID: 264190
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(=O)C)CCN(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H18N2O3/c1-11(17)16-8-6-15(7-9-16)10-12-2-4-13(5-3-12)14(18)19/h2-5H,6-10H2,1H3,(H,18,19)
• InChIKey: VCHHCVRGSMCDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-acetylpiperazin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(4-acetylpiperazin-1-yl)methyl]benzoic acid
• Synonyms: 4-[(4-acetylpiperazin-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD09720295
• PubChem SID: 164320100
• PubChem CID: 22685678

CALCULATED PROPERTIES

• Acid pKa: 3.6426873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9257636
• LogD (pH = 7.4): -2.3017921
• Log P: -1.9304794
• Molar Refractivity: 72.1782 cm^3
• Polarizability: 27.559168 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -1.057

Product Information

• Purity: 95%