4-oxo-4-[4-(pyrimidin-2-yl)piperazin-1-yl]butanoic acid

• ChemBase ID: 239740
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: c1(N2CCN(C(=O)CCC(=O)O)CC2)ncccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CCC(=O)O
• InChI: InChI=1S/C12H16N4O3/c17-10(2-3-11(18)19)15-6-8-16(9-7-15)12-13-4-1-5-14-12/h1,4-5H,2-3,6-9H2,(H,18,19)
• InChIKey: GOLFKHJNLTVYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[4-(pyrimidin-2-yl)piperazin-1-yl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[4-(pyrimidin-2-yl)piperazin-1-yl]butanoic acid
• Synonyms: 4-oxo-4-[4-(pyrimidin-2-yl)piperazin-1-yl]butanoic acid

Database IDs

• MDL Number: MFCD03102126
• PubChem SID: 164295650
• PubChem CID: 2815239

CALCULATED PROPERTIES

• Acid pKa: 4.024175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8703648
• LogD (pH = 7.4): -3.4764245
• Log P: -0.6980362
• Molar Refractivity: 68.3115 cm^3
• Polarizability: 25.50704 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.208

Product Information

• Purity: 95%