(2Z)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid

• ChemBase ID: 234533
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: N1(C(=O)/C=C\C(=O)O)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)/C=C\C(=O)O
• InChI: InChI=1S/C14H16N2O3/c17-13(6-7-14(18)19)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,18,19)/b7-6-
• InChIKey: TXJRLIIJYDMXHQ-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid
• IUPAC Traditional name: (2Z)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid
• Synonyms: (2Z)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid

Database IDs

• CAS Number: 72547-39-8
• MDL Number: MFCD01337741
• PubChem SID: 164290443
• PubChem CID: 2323440

CALCULATED PROPERTIES

• Acid pKa: 2.7829125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.66054547
• LogD (pH = 7.4): -2.0353608
• Log P: 0.47384185
• Molar Refractivity: 72.7712 cm^3
• Polarizability: 26.969734 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%