(2E)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid

• ChemBase ID: 261032
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: N1(C(=O)/C=C/C(=O)O)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)/C=C/C(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-21-13-4-2-12(3-5-13)16-8-10-17(11-9-16)14(18)6-7-15(19)20/h2-7H,8-11H2,1H3,(H,19,20)/b7-6+
• InChIKey: UYTIHOJKTPMTAM-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
• Synonyms: (2E)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD06065937
• PubChem SID: 164316942
• PubChem CID: 20120535

CALCULATED PROPERTIES

• Acid pKa: 3.0764995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62547195
• LogD (pH = 7.4): -2.1078196
• Log P: 0.15194947
• Molar Refractivity: 79.2344 cm^3
• Polarizability: 29.508131 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%