4-(4-acetylpiperazin-1-yl)-4-oxobutanoic acid

• ChemBase ID: 249430
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: N1(C(=O)CCC(=O)O)CCN(C(=O)C)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C10H16N2O4/c1-8(13)11-4-6-12(7-5-11)9(14)2-3-10(15)16/h2-7H2,1H3,(H,15,16)
• InChIKey: RSAMZHWOFXKAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylpiperazin-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-acetylpiperazin-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(4-acetylpiperazin-1-yl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD03700407
• PubChem SID: 164305340
• PubChem CID: 851827

CALCULATED PROPERTIES

• Acid pKa: 4.1158867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0826588
• LogD (pH = 7.4): -4.7729506
• Log P: -1.6840595
• Molar Refractivity: 55.4739 cm^3
• Polarizability: 21.493929 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -0.906

Product Information

• Purity: 95%